# ICAMS Members

*Doctoral Candidate*STKS, ICAMS Bochum

Phase-field modelling • Diffusion in high-entropy alloys • Thermodynamic and kinetic databases

K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, I. Roslyakova et al. *Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys*, Modelling and Simulation in Materials Science and Engineering, **29**, 055007, (2021)

J. Kundin, I. Steinbach, K. Abrahams, S. V. Divinski. *Pair-exchange diffusion model for multicomponent alloys revisited*, Materialia, **16**, 101047, (2021)

K. Abrahams. *From atomic mobilities to multi-component interdiffusion simulations in solids: model development and automated data assessment*, PhD Thesis, Ruhr Universität Bochum (2020)

D. Gaertner, K. Abrahams, J. Kottke, V. A. Esin et al. *Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys*, Acta Materialia, **166**, 357-370, (2019)

M. Markl, A. Müller, N. Ritter, M. Hofmeister et al. *Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements*, Metallurgical and Materials Transactions A, **49**, 4134-4145, (2018)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase-field Modelling • Statistical thermodynamic simulation Ahmed, Dr. Naveed

*Doctoral Candidate*MMM, ICAMS Bochum

Dislocation Dynamics • First principles studies • Grain boundary behavior and it’s contribution on macroscopic deformation

X. Pang, N. Ahmed, R. Janisch, A. Hartmaier. *The mechanical shear behavior of Al single crystals and grain boundaries*, Journal of Applied Physics, **112**, 023503, (2012)

N. Ahmed, A. Hartmaier. *Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures*, Acta Materialia, Elsevier Ltd., Munich, **59**, 4323-4334, (2011)

N. Ahmed, A. Hartmaier. *A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals*, Journal of the Mechanics and Physics of Solids, **58**, 2054-2064, (2010)

R. Janisch, N. Ahmed, A. Hartmaier. *Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour*, Physical Review B, **81**, 184108, (2010)

N. Ahmed. *Multiscale modeling of deformation of polycrystalline metals*, PhD Thesis, Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany (2010)

*IT System Administration*STKS, ICAMS Bochum

S. S. Ahmed. *On multiscale aspects of fluid saturated porous media*, Master Thesis, Mechanical Engineering, Ruhr-University Bochum, Germany; Mechanics, Statistics, Dynamics, TU Dortmund, Germany (2013)

*Postdoctoral Researcher*MMM, ICAMS Bochum

atomistic and finite element modeling of plasticity, • wear simulations, • cohesive zone model

M. Alam, L. Zhao, N. Vajragupta, J. Zhang et al. *Finite element modeling of brittle and ductile modes in cutting of 3C-SiC*, Crystals, MDPI AG,, **11**, 1286, (2021)

L. Zhao, J. Zhang, J. Pfetzing, M. Alam et al. *Depth-sensing ductile and brittle deformation in _{3}C-SiC under Berkovich nanoindentation*, Materials & Design, Elsevier,

**197**, 109223, (2021)

A. Neogi, M. Alam, A. Hartmaier, R. Janisch. *Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading*, Modelling and Simulation in Materials Science and Engineering, **28**, 065016, (2020)

L. Zhao, M. Alam, J. Zhang, R. Janisch et al. *Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide*, Ceramics International, **46**, 12470–12479, (2020)

*Postdoctoral Researcher*AMS, ICAMS Bochum

- Atomistic modelling of novel materials for energy storage applications and clean energy solutions • - Density functional theory (DFT) • - Electronic structure calculations •

J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl et al. *Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations*, Journal of Materials Chemistry A, **6**, 5687-5694, (2018)

A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz et al. *Oxygen activity and peroxide formation as charge compensation mechanisms in Li _{2}MnO_{3}*, Journal of Materials Chemistry A,

**5**, 15183-15190, (2017)

J. Wang, J. Albina, T. Iwasaki, H. Moriya et al. *Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study*, Journal of Materials Research, **28**, 1559-1566, (2013)

*Doctoral Candidate*STKS, ICAMS Bochum

Simulation of electrochemical phenomena: • metal-air batteries

N. Alemayehu, I. Steinbach. *Phase field modeling of intercalation kinetics: A finite interface dissipation approach*, MRS Communications, **6**, 270-282, (2016)

N. Alemayehu. *Intercalation kinetics of battery- and related materials*, PhD Thesis, Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany (2014)

U. Preiss, E. Borukhovich, N. Alemayehu, I. Steinbach et al. *A permeation model for the electrochemical interface *, Modelling and Simulation in Materials Science and Engineering, IOP Publishing, **21**, 074006, (2013)

*Doctoral Candidate*MMM, ICAMS Bochum

Material science and engineering simulations

M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, S. Gao et al. *Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling*, Advanced Engineering Materials, 2000641, (2020)

M. A. Ali, I. Lopez-Galilea, W. Amin, S. Gao et al. *Effect of γ′ precipitate size on hardness and creep properties of Ni-base single crystal superalloys: experiment and simulation*, Materialia, **12**, 100692, (2020)

M. A. Ali, W. Amin, O. Shchyglo, I. Steinbach. *45-degree rafting in Ni-based superalloys: a combined phase-field and strain gradient crystal plasticity study*, International Journal of Plasticity, **128**, 102659, (2020)

W. Amin, M. A. Ali, N. Vajragupta, A. Hartmaier. *Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model*, Materials, MDPI, Basel, Switzerland, **12**, 2977, (2019)

W. Amin, J. A. Qayyum, K. Altaf, A. Abdul-Rani et al. *Metal injection molding process parameters as a function of filling performance of 3D printed polymer mold*, MATEC Web of Conferences, MATEC Web of Conferences, Malaysia, **225**, 6, (2018)

J. K. Engels, S. Gao, W. Amin, A. Biswas et al. *Indentation size effects in spherical nanoindentation analyzed by experiment and non-local crystal plasticity*, Materialia, **3**, 21-30, (2018)

*Doctoral Candidate*MMM, ICAMS Bochum

Grain boundary segregation • DFT calculations, mechanical properties of interfaces

A. Azócar Guzmán, J. Jeon, A. Hartmaier, R. Janisch. *Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model*, Materials, **13**, 5785, (2020)

A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, A. Hartmaier et al. *Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels*, Metals, **9**, 291, (2019)

*Intern*MMM, ICAMS Bochum Begau, Dr.-Ing. Christoph

*Postdoctoral Researcher*HPC, RUB Bochum

Molecular dynamics • Automated analysis of dislocations

H. Ganesan, C. Begau, G. Sutmann. *MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study*, Communications in Computer and Information Science, **889**, 112-127, (2018)

G. Sutmann, H. Ganesan, C. Begau. *Cluster formation in stochastic disk systems*, AIP Conference Proceedings, **1863**, 560089, (2017)

T. Wang, C. Begau, G. Sutmann, A. Hartmaier. *Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper*, Surface and Coatings Technology, **280**, 72-80, (2015)

J. Zhang, C. Begau, L. Geng, A. Hartmaier. *Atomistic investigation of wear mechanisms of a copper bi-crystal*, Wear, **332-333**, 941-948, (2015)

C. Begau, G. Sutmann. *Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations*, Computer Physics Communications, **190**, 51-61, (2015)

J. Amodeo, C. Begau, E. Bitzek. *Atomistic simulations of compression tests on Ni _{3}Al nanocubes*, Materials Research Letters,

**2**, 140-145, (2014)

C. Begau, A. Hartmaier. *Microstructural characterization of shape memory alloys on the atomic scale*, TMS 2014 Supplemental Proceedings, John Wiley & Sons, Inc., 247-256, (2014)

P. S. Engels, C. Begau, S. Gupta, B. Schmaling et al. *Multiscale modelling of nanoindentation: from atomistic to continuum models*, Nanomechanical analysis of high performance materials, Springer Science + Business Media, Dordrecht, **203**, 285-322, (2014)

J. Pfetzing-Micklich, C. Somsen, A. Dlouhy, C. Begau et al. *On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi*, Acta Materialia, **61**, 602-616, (2013)

C. Begau. *Characterization of crystal defects during molecular dynamics simulations of mechanical deformation*, PhD Thesis, Ruhr-Universität Bochum (2012)

C. Begau, J. Hua, A. Hartmaier. *A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations*, Journal of the Mechanics and Physics of Solids, **60**, 711-722, (2012)

C. Begau, A. Hartmaier, E.P. George, G.M. Pharr. *Atomistic processes of dislocation generation and plastic deformation during nanoindentation*, Acta Materialia, **59**, 934-942, (2011)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Phonon and electron transport in nanoscale density functional theory, • Multiscale modelling, • Thermoelectrics

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

*Postdoctoral Researcher*ABM, MPIE Düsseldorf

Computer simulation of polymers and processes of their heterogeneous synthesis • Molecular recognition and self-organization in polymer systems • Transport properties of polymer systems Bhatnagar, Arjun Jaideep

*Intern*MMM, ICAMS Bochum

machine designing, research and development, corrosion, material science Bhattacharya, Dr. Sandip

*Postdoctoral Researcher*AMS, ICAMS Bochum

Quantum transport, • Density functional theory, • Muliscale modelling, • Thermoelectric materials

S. Bhattacharya, G. Madsen. *A novel p-type half-Heusler from high-throughput transport and defect calculations*, Journal of Materials Chemistry C, **4**, 11261-11268, (2016)

S. Bhattacharya, R. Chmielowski, G. Dennler, G. Madsen. *Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations*, Journal of Materials Chemistry A, **4**, 11086-11093, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, G. Madsen. *High-throughput exploration of alloying as design strategy for thermoelectrics*, Physical Review B, **92**, 085205, (2015)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Atomistic modelling of boron in iron and steel • Analysis and prediction of material properties on the atomistic scale

T. Hammerschmidt, A. Bialon, R. Drautz. *Structure map including off-stoichiometric and ternary sp-d-valent compounds*, Modelling and Simulation in Materials Science and Engineering, **25**, 074002, (2017)

A. Bialon, T. Hammerschmidt, R. Drautz. *Three-parameter crystal-structure prediction for sp-d‐valent compounds*, Chemistry of Materials, **28**, 2550-2556, (2016)

T. Hammerschmidt, A. Bialon, D. G. Pettifor, R. Drautz. *Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map*, New Journal of Physics, **15**, 115016, (2013)

A. Bialon. *The iron-boron system : ordered structures and point defects*, PhD Thesis, Ruhr-Universität Bochum (2013)

A. Bialon, T. Hammerschmidt, R. Drautz. *Ab initio study of boron in α-iron: migration barriers and interaction with point defects*, Physical Review B, **87**, 104109, (2013)

A. Bialon, T. Hammerschmidt, R. Drautz, S. Shah et al. *Possible routes for synthesis of new boron-rich Fe-B and Fe _{1-x}Cr_{x}B_{4} compounds*, Applied Physics Letters,

**98**, 081901-(1-3), (2011)

A. N. Kolmogorov, S. Shah, E. R. Margine, A. Bialon et al. *New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search*, Physical Review Letters, **105**, 217003, (2010)

*Project Leader*ABM, MPIE Düsseldorf

Electrochemical reactions, electro catalysis • Adsorption and adhesion • Supramolecular structures • Self-assembly • Corrosion and delamination processes • Electronic structure calculations Biswas, Dr.-Ing. Abhishek

*Doctoral Candidate*MMM, ICAMS Bochum

Micromechanical modelling • Creep • Superalloys

Current research project: Micromechanical modelling of mechanical behaviour of additively manufactured components

A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener, A. Biswas et al. *Micromechanical modeling of AlSi10Mg processed by laser-based additive manufacturing: from as-built to heat-treated microstructures*, Materials, MDPI AG,, **15**, 5562, (2022)

J. Schmidt, A. Biswas, N. Vajragupta, A. Hartmaier. *Data-oriented description of texture-dependent anisotropic material behavior*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing,, **30**, 065001, (2022)

M. Ramaswamy Guru Prasad, A. Biswas, N. Vajragupta, A. Hartmaier. *Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations*, Modeling and Simulation in Materials Science and Engineering, **30**, 055007, (2022)

A. Biswas, S. Kalidindi, A. Hartmaier. *A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method*, Modelling and Simulation in Materials Science and Engineering, **30**, 025015, (2022)

S. Li, N. Vajragupta, A. Biswas, W. Tang et al. *Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel*, Scripta Materialia, Elsevier Ltd., **207**, 114306, (2022)

M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, S. Gao et al. *Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling*, Advanced Engineering Materials, 2000641, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Kostka et al. *Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction*, Advanced Engineering Materials, Wiley Online Library, Germany, **22**, 1901416, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. *Kanapy: synthetic polycrystalline microstructure generator with geometry and texture*, Zenodo Repository, Zenodo, (2020)

A. Biswas, N. Vajragupta, R. Hielscher, A. Hartmaier. *Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations*, Journal of Applied Crystallography, International Union of Crystallography, **53**, 178-187, (2020)

A. Biswas, M. R. G. Prasad, N. Vajragupta, H. u. Hassan et al. *Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components*, Advanced Engineering Materials, Wiley Online Library, Germany, **21**, 1900275, (2019)

J. K. Engels, S. Gao, W. Amin, A. Biswas et al. *Indentation size effects in spherical nanoindentation analyzed by experiment and non-local crystal plasticity*, Materialia, **3**, 21-30, (2018)

*Doctoral Candidate*MMM, ICAMS Bochum

Continuum mechanics • Crystal plasticity • Microstructure based fatigue simulations • Damage mechanics

M. Boeff, H. u. Hassan, A. Hartmaier. *On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading*, Journal of Materials Research, Materials Research Society, Cambridge Core, **34**, 3523-3534, (2019)

M. Boeff, H. u. Hassan, A. Hartmaier. *Micromechanical modeling of fatigue crack initiation in polycrystals*, Journal of Materials Research, **32**, 4375-4386, (2017)

N. Vajragupta, S. Ahmed, M. Boeff, A. Ma et al. *Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity*, Physical Mesomechanics, **20**, 100-108, (2017)

M. Kulosa, M. Neumann, M. Boeff, G. Gaiselmann et al. *A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling*, International Journal of Applied Mechanics, **09**, 1750069, (2017)

E. Borukhovich, M. Boeff, A. Monas, M. Tegeler et al. *Full-field simulation of solidification and forming of polycrystals*, MATEC Web of Conferences, **80**, 02014, (2016)

E. Borukhovich, G. Du, M. Stratmann, M. Boeff et al. *Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture*, Materials, **9**, 673, (2016)

M. Boeff. *Micromechanical modelling of fatigue crack initiation and growth*, PhD Thesis, Ruhr-Universität Bochum (2016)

M. Boeff, F. Gutknecht, P. S. Engels, A. Ma et al. *Formulation of nonlocal damage models based on spectral methods for application to complex microstructures*, Engineering Fracture Mechanics, **147**, 373-387, (2015)

W. Kochański, M. Boeff, Z. Hashemiyan, W. J. Staszewski et al. *Modelling and numerical simulations of in-air reverberation images for fault detection in medical ultrasonic transducers: A feasibility study*, Journal of Sensors, **2015**, 796439, (2015)

M. Boeff, A. Ma, A. Hartmaier. *Plastic deformation modelling of tempered martensite steel block structure by a nonlocal crystal plasticity model*, Theoretical and Applied Mechanics Letters, **4**, 051007, (2014)

*Doctoral Candidate*STKS, ICAMS Bochum

Origin of tensions of phase-field transformations, • theoretical study of the development of the microstructure of metallic materials under internal and external stress, • phase-field model under malleable stretch.

E. Borukhovich, M. Boeff, A. Monas, M. Tegeler et al. *Full-field simulation of solidification and forming of polycrystals*, MATEC Web of Conferences, **80**, 02014, (2016)

E. Borukhovich, G. Du, M. Stratmann, M. Boeff et al. *Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture*, Materials, **9**, 673, (2016)

E. Borukhovich. *Consistent coupling of geometrically non-linear finite deformation with alloy chemistry and diffusion within the phase-field framework*, PhD Thesis, Ruhr-Universität Bochum (2015)

E. Borukhovich, P. S. Engels, J. Mosler, O. Shchyglo et al. *Large deformation framework for phase-field simulations at the mesoscale*, Computational Materials Science, Elsevier, Amsterdam, **108**, 367-373, (2015)

E. Borukhovich, P. S. Engels, T. Böhlke, O. Shchyglo et al. *Large strain elasto-plasticity for diffuse interface models*, Modelling and Simulation in Materials Science and Engineering, IOP, **22**, 034008, (2014)

R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, I. Steinbach. *DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni _{4}Ti_{3} precipitation*, Modelling and Simulation in Materials Science and Engineering,

**22**, 034003, (2014)

R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo, I. Steinbach. *Solutal gradients in strained equilibrium*, Philosophical Magazine Letters, **93**, 680-687, (2013)

U. Preiss, E. Borukhovich, N. Alemayehu, I. Steinbach et al. *A permeation model for the electrochemical interface *, Modelling and Simulation in Materials Science and Engineering, IOP Publishing, **21**, 074006, (2013)

*Postdoctoral Researcher*STKS, ICAMS Bochum

First-principles calculation of alloys • Energetic study of intermetallic systems • Phase transition in semiconducting compounds •

A. A. H. Breidi, S. G. Fries, M. Palumbo, A. V. Ruban. *First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys*, Computational Materials Science, Elsevier, **117**, 45-53, (2016)

A. A. H. Breidi, S. G. Fries, A. V. Ruban. *Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study*, Physical Review B, **93**, 144106, (2016)

A. A. H. Breidi, M. Andasmas, J. C. Crivello, N. J. Dupin et al. *Experimental and computed phase diagrams of the Fe-Re system*, Journal of Physics: Condensed Matter, **26**, 485402, (2014)

F. Körmann, A. A. H. Breidi, S. L. Dudarev, N. J. Dupin et al. *Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling*, Physica Status Solidi B, **251**, 53-80, (2014)

M. Palumbo, S. G. Fries, T. Hammerschmidt, T. Abe et al. *First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) *, Computational Materials Science, **81**, 433-445, (2014)

R. Mathieu, N. J. Dupin, J. C. Crivello, K. Yaqoob et al. *CALPHAD description of the Mo–Re system focused on the sigma phase modelling*, CALPHAD, **43**, 18-31, (2013)

*Research Group Leader*MMM, ICAMS Bochum

Failure of metals • Fatigue initiation and propagation • Deformation of fcc metals: dislocation motion

D. Korbmacher, J. von Pezold, S. Brinckmann, J. Neugebauer et al. *Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale*, Metals, MDPI, Basel, Switzerland, **8**, 280, (2018)

B. Reinholz, S. Brinckmann, A. Hartmaier, B. Muntifering et al. *Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys*, Acta Materialia, **108**, 197-206, (2016)

J. V. Görler, S. Brinckmann, O. Shchyglo, I. Steinbach. *Gamma-channel stabilization mechanism in Ni-base superalloys*, Philosophical Magazine Letters, **95**, 519-525, (2015)

J. Heyer, S. Brinckmann, J. Pfetzing-Micklich, G. Eggeler. *Microshear deformation of gold single crystals*, Acta Materialia, **62**, 225-238, (2014)

B. Reinholz, S. Brinckmann. *Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue*, International Journal of Fatigue, **41**, 72-82, (2012)

S. Brinckmann, D. K. Mahajan, A. Hartmaier. *A scheme to combine molecular dynamics and dislocation dynamics *, Modelling and Simulation in Materials Science and Engineering, **20**, 045001, (2012)

S. Brinckmann, R. Sivanesapillai, A. Hartmaier. *On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper*, International Journal of Fatigue, **33**, 1369-1375, (2011)

J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey, F. Otto et al. *Micro-shear deformation of pure copper*, Materialwissenschaft und Werkstofftechnik, **42**, 219-223, (2011)

*Doctoral Candidate*STKS, ICAMS Bochum

Metallic glasses, localization of plastic deformations, randomized hydrodynamics

M. M. Bruns, F. Varnik. *Enhanced dynamics in deep thermal cycling of a model glass*, The Journal of Chemical Physics, AIP Publishing,, **156**, 234501, (2022)

M. M. Bruns, F. Varnik. *Rejuvenation in deep thermal cycling of a generic model glass: a study of per-particle energy distribution*, Materials, MDPI AG,, **15**, 829, (2022)

M. M. Bruns, M. R. Hassani, F. Varnik, A. Hassanpour et al. *Decelerated aging in metallic glasses by low temperature thermal cycling*, Physical Review Research, The American Physical Society, **3**, 013234, (2021)

M. R. Hassani, M. M. Bruns, F. Varnik. *A crossover in spatio-temporal correlations of strain fluctuations in glass forming liquids*, Journal of Statistical Mechanics: Theory and Experiment (JSTAT), **2020**, 014002, (2020)

*IT System Administration*IT, ICAMS Bochum

Computer hardware • Network management • System administration Chakraborty, Dr. Tanmoy

*Doctoral Candidate*AMS, ICAMS Bochum

Atomistic modelling of phase transitions in high-temperature shape memory alloys

A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al. *Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys*, Shape Memory and Superelasticity, **5**, 6-15, (2019)

T. Chakraborty. *Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys*, PhD Thesis, Ruhr-Universität Bochum (2017)

T. Chakraborty, J. Rogal, R. Drautz. *Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys*, Physical Review B, **94**, 224104, (2016)

T. Chakraborty, A. Hens, S. Kulashrestha, N. C. Murmu et al. *Calculation of diffusion coefficient of long chain molecules using molecular dynamics*, Physica E, **69**, 371-377, (2015)

T. Chakraborty, J. Rogal, R. Drautz. *Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study*, Journal of Physics: Condensed Matter, **27**, 115401, (2015)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase-field simulation of the microstructure evolution of cemented carbide during sintering

K. Cheng, L. Zhang, C. Schwarze, I. Steinbach et al. *Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering*, International Journal of Materials Research, **107**, 309-314, (2016)

*Master Student*STKS, ICAMS Bochum

N. Volz, C. H. Zenk, R. Cherukuri, T. Kalfhaus et al. *Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys*, Metallurgical and Materials Transactions A, **49**, 4099–4109, (2018)

R. Cherukuri. *Study of thermodynamic and mechanical properties relationship using first-principles CALPHAD amd experimental data for Ni 3%X, X=Re, W, Ru alloys*, Master Thesis, Ruhr-Universität Bochum (2018)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Multi-scale bridging methods, • Scientific software developement

K. Chockalingam, R. Janisch, A. Hartmaier. *Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores*, Modelling and Simulation in Materials Science and Engineering, **22**, 075007, (2014)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Multiscale modelling of iron and steel • Bond-order potentials • Density-functional calculations

O. Shchyglo, T. Hammerschmidt, M. Čák, R. Drautz et al. *Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel*, Materials, **9**, 669, (2016)

V. Paidar, M. Čák. *Three types of dislocation core structure in B2 alloys*, Intermetallics, **73**, 21-25, (2016)

R. Drautz, T. Hammerschmidt, M. Čák, D. G. Pettifor. *Bond-order potentials: Derivation and parameterization for refractory elements*, Modelling and Simulation in Materials Science and Engineering, **23**, 074004, (2015)

M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek et al. *Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W*, Journal of Physics: Condensed Matter, **26**, 195501, (2014)

M. Čák, T. Hammerschmidt, R. Drautz. *Comparison of analytic and numerical bond-order potentials for W and Mo*, Journal of Physics: Condensed Matter, **25**, 265002, (2013)

Y. S. Lin, M. Čák, V. Paidar, V. Vitek. *Why is the slip direction different in different B2 alloys?*, Acta Materialia, **60**, 881-888, (2012)

T. Hammerschmidt, B. Seiser, M. Čák, R. Drautz et al. *Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure*, Superalloys 2012, TMS (The Minerals, Metals and Materials Society), 135-142, (2012)

V. Paidar, Y.-S. Lin, M. Čák, V. Vitek. *Why is the slip direction in CuZn and FeAl different than in CoTi?*, Intermetallics, **18**, 1285-1287, (2010)

V. Paidar, M. Čák, M. Šob, V. Vitek. *Theoretical analysis of dislocation splittings in MoSi _{2}*, Journal of Physics: Conference Series,

**240**, 012007, (2010)

*Research Group Leader*STKS, ICAMS Bochum

Theories of interface kinetics • Phase-field simulations • Mean-field theories of microstructure evolution • Grain growth and recrystallization • Precipitation and ripening •

J. Park, R. Darvishi Kamachali, S.-D. Kim, S.-H. Kim et al. *First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy*, Scientific Reports, **9**, 3981, (2019)

R. Darvishi Kamachali, C. Schwarze, M. Lin, M. Diehl et al. *Numerical benchmark of phase-field simulations with elastic strains: Precipitation in the presence of chemo-mechanical coupling*, Computational Materials Science, **155**, 541-553, (2018)

C. Schwarze, R. Darvishi Kamachali, C. Mießen, M. Tegeler et al. *Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis*, Computational Materials Science, **147**, 204-216, (2018)

R. Schiedung, R. Darvishi Kamachali, I. Steinbach, F. Varnik. *Multi-phase-field model for surface and phase-boundary diffusion*, Physical Review E, **96**, 012801, (2017)

M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, A. Monas et al. *Parallel multiphase field simulations with OpenPhase*, Computer Physics Communications, **215**, 173 - 187, (2017)

C. Schwarze, A. Gupta, T. Hickel, R. Darvishi Kamachali. *Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling*, Physical Review B, **95**, 174101, (2017)

R. Darvishi Kamachali, C. Schwarze. *Inverse ripening and rearrangement of precipitates under chemomechanical coupling*, Computational Materials Science, **130**, 292-296, (2017)

I. Häusler, C. Schwarze, M. U. Bilal, D. Valencia Ramirez et al. *Precipitation of T1 and θ′ phase in Al-4Cu-1Li-0.25Mn during age hardening: Microstructural investigation and phase-field simulation*, Materials, **10**, 117, (2017)

C. Schwarze, R. Darvishi Kamachali, I. Steinbach. *Phase-field study of Zener drag and pinning of cylindrical particles in polycrystalline materials*, Acta Materialia, **106**, 59-65, (2016)

R. Darvishi Kamachali, S. J. Kim, I. Steinbach. *Texture evolution in deformed AZ31 magnesium sheets: Experiments and phase-field study*, Computational Materials Science, Elsevier, **104**, 193-199, (2015)

R. Darvishi Kamachali, A. Abbondandolo, K. F. Sieburg, I. Steinbach. *Geometrical grounds of mean field solutions for normal grain growth*, Acta Materialia, Elsevier, **90**, 252-258, (2015)

R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, I. Steinbach. *DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni _{4}Ti_{3} precipitation*, Modelling and Simulation in Materials Science and Engineering,

**22**, 034003, (2014)

R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo, I. Steinbach. *Solutal gradients in strained equilibrium*, Philosophical Magazine Letters, **93**, 680-687, (2013)

R. Darvishi Kamachali. *Grain boundary motion in polycrystalline materials*, PhD Thesis, Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS (2013)

R. Darvishi Kamachali, I. Steinbach. *3-D phase-field simulation of grain growth: topological analysis versus mean-field approximations*, Acta Materialia, **60**, 2719-2728, (2012)

R. Darvishi Kamachali, J. Hua, I. Steinbach, A. Hartmaier. *Multiscale simulations on the grain growth process in nanostructured materials*, International Journal of Materials Research, **11**, 1332-1338, (2010)

*Master Student*AMS, ICAMS Bochum

Structural stability, tight-binding

J. Jenke, A. P. A. Subramanyam, M. Densow, T. Hammerschmidt et al. *Electronic structure based descriptor for characterizing local atomic environments*, Physical Review B, **98**, 144102, (2018)

M. Densow. *Accessing descriptions for transferability using high-throughput calculations*, Master Thesis, Ruhr-Universität Bochum (2017)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Atomistic modelling of nucleation processes during phase transformations in metal alloys • Development of enhanced sampling methods to investigate the dynamics and kinetics of complex systems

S. Menon, G. Díaz Leines, R. Drautz, J. Rogal. *Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation*, The Journal of Chemical Physics, **153**, 104508, (2020)

Y. Liang, G. Díaz Leines, R. Drautz, J. Rogal. *Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni _{3}Al*, The Journal of Chemical Physics,

**152**, 224504, (2020)

D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang et al. *Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior*, Physical Review Materials, **4**, 013605, (2020)

S. Menon, G. Díaz Leines, J. Rogal. *Pyscal: a Python module for structural analysis of atomic environments*, Journal of Open Source Software, **4**, 1824, (2019)

G. Díaz Leines, J. Rogal. *Maximum likelihood analysis of reaction coordinates during solidification in Ni*, The Journal of Physical Chemistry B, **122**, 10934-10942, (2018)

H. Alvaro Galue, G. Díaz Leines. *Origin of spectral band patterns in the cosmic unidentified infrared emission*, Physical Review Letters, **119**, 171102, (2017)

G. Díaz Leines, R. Drautz, J. Rogal. *Atomistic insight into the non-classical nucleation mechanism during solidification in Ni*, The Journal of Chemical Physics, **146**, 154702, (2017)

G. Díaz Leines, J. Rogal. *Comparison of minimum-action and steepest-descent paths in gradient systems*, Physical Review E, **93**, 022307, (2016)

G. Díaz Leines. *Path-metadynamics: A computational study of conformational transitions in proteins.*, PhD Thesis, University of Amsterdam (2013)

*Doctoral Candidate*AMS, ICAMS Bochum

Molecular and Lattice Dynamics • Thermoelectrics • Quantum Mechanics in Materials Science

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

B. Dongre. *The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon*, Master Thesis, Ruhr-Universität Bochum (2015)

*Doctoral Candidate*AMS, ICAMS Bochum

Knowledge-based design and screening of thermoelectric half-Heusler alloys Du, Dr. Yaojun

*Postdoctoral Researcher*AMS, ICAMS Bochum

Diffusion of light elements in iron and steel • First-principles calculations

Y. Du, J. Rogal, R. Drautz. *Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study*, Physical Review B, **86**, 174110, (2012)

Y. Du, L. Ismer, J. Rogal, T. Hickel et al. *First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe*, Physical Review B, **84**, 144121, (2011)

Y. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker et al. *Energy landscape of silicon tetra-interstitials using an optimized classical potential*, Physica Status Solidi B, **248**, 2050–2055, (2011)

N. A. W. Holzwarth, N. D. Lepley, Y. Du. *Computer modeling of lithium phosphate and thiophosphate electrolyte materials*, Journal of Power Sources, **196**, 6870-6876, (2011)

Y. Du, N. A. W. Holzwarth. *First-principles study of LiPON and related solid electrolytes*, Physical Review B, **81**, 184106, (2010)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Phase field simulation of martensitic phase transformation

O. Shchyglo, G. Du, J. K. Engels, I. Steinbach. *Phase-field simulation of martensite microstructure in low-carbon steel*, Acta Materialia, **175**, 415-425, (2019)

G. Du. *Phase-field simulation of lath martensite in low-carbon steel*, PhD Thesis, Ruhr-Universität Bochum (2016)

E. Borukhovich, G. Du, M. Stratmann, M. Boeff et al. *Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture*, Materials, **9**, 673, (2016)

*Personal Assistant*STKS, ICAMS Bochum

Administration of DFG Priority Programme 1713 'Chemomechanics' Eidel, Dr.-Ing. Bernhard

*Research Group Leader*MMM, ICAMS Bochum

Multiscale modelling • Atomistic-continuum coupling • Anisotropic inelasticity at finite strains • Finite element method • Phasefield method • Damage mechanics, localization and failure

B. Eidel. *Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal*, Acta Materialia, **59**, 1761-1771, (2011)

M. Fleck, E. A. Brener, R. Spatschek, B. Eidel. *Elastic and plastic effects on solid-state transformations: a phase-field study*, International Journal of Materials Research, **101**, 462-466, (2010)

B. Eidel, A. Hartmaier, P. Gumbsch. *, Multiscale modelling of plasticity and fracture by means of dislocation mechanics, CISM International Centre for Mechanical Sciences, Courses and Lectures, Springer-Verlag, Stuttgart, ***522**, 1-58, (2010)

B. Eidel. *Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research - the Quasicontinuum method*, International Journal of Materials Research, Carl Hanser Verlag, **100**, 1503-1512, (2009)

B. Eidel, A. Stukowski. *A variational formulation of the quasicontinuum method based on energy sampling in clusters*, Journal of the Mechanics and Physics of Solids, **57**, 87-108, (2009)

*Doctoral Candidate*MMM, ICAMS Bochum

Crystal plasticity • Continuum mechanics • Multiphysics modeling

M. R. Hassani, P. S. Engels, F. Varnik. *Wall effects on spatial correlations of non-affine strain in a 3D model glass*, EPL Journal, **121**, 18005, (2018)

M. R. Hassani, P. S. Engels, D. Raabe, F. Varnik. *Localized plastic deformation in a model metallic glass: A survey of free volume and local force distributions*, Journal of Statistical Mechanics: Theory and Experiment, **2016**, 084006, (2016)

P. S. Engels. *A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations*, PhD Thesis, ICAMS, Ruhr-Universität Bochum (2016)

M. Boeff, F. Gutknecht, P. S. Engels, A. Ma et al. *Formulation of nonlocal damage models based on spectral methods for application to complex microstructures*, Engineering Fracture Mechanics, **147**, 373-387, (2015)

E. Borukhovich, P. S. Engels, J. Mosler, O. Shchyglo et al. *Large deformation framework for phase-field simulations at the mesoscale*, Computational Materials Science, Elsevier, Amsterdam, **108**, 367-373, (2015)

E. Borukhovich, P. S. Engels, T. Böhlke, O. Shchyglo et al. *Large strain elasto-plasticity for diffuse interface models*, Modelling and Simulation in Materials Science and Engineering, IOP, **22**, 034008, (2014)

P. S. Engels, C. Begau, S. Gupta, B. Schmaling et al. *Multiscale modelling of nanoindentation: from atomistic to continuum models*, Nanomechanical analysis of high performance materials, Springer Science + Business Media, Dordrecht, **203**, 285-322, (2014)

P. S. Engels, A. Ma, A. Hartmaier. *Continuum simulation of the evolution of dislocation densities during nanoindentation*, International Journal of Plasticity, **38**, 159-169, (2012)

*Doctoral Candidate*MMM, ICAMS Bochum

Finite element modelling • Fracture mechanics in martensitic steels

J. K. Engels. *An inverse analysis approach for parameterization of non-local crystal plasticity modeling using sphero-conical nanoindentation*, PhD Thesis, Ruhr-Universität Bochum (2019)

J. K. Engels, N. Vajragupta, A. Hartmaier. *Parameterization of a non-local crystal plasticity model for tempered lath martensite using nanoindentation and inverse method*, Frontiers in Materials, **6**, 247, (2019)

O. Shchyglo, G. Du, J. K. Engels, I. Steinbach. *Phase-field simulation of martensite microstructure in low-carbon steel*, Acta Materialia, **175**, 415-425, (2019)

J. K. Engels, S. Gao, W. Amin, A. Biswas et al. *Indentation size effects in spherical nanoindentation analyzed by experiment and non-local crystal plasticity*, Materialia, **3**, 21-30, (2018)

R. Scholz, R.-M. Mittendorf, J. K. Engels, A. Hartmaier et al. *Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber*, Materials Testing, **58**, 813-817, (2016)

*Intern*STKS, ICAMS Bochum

Lattice-Boltzmann-Method • fluid dynamics in nanoscale

F. Farahpour, M. R. Ejtehadi, F. Varnik. *Polyelectrolytes polarization in nonuniform electric fields*, International Journal of Modern Physics C, World Scientific Publishing Co Pte Ltd, London UK, **25**, 1 - 9, (2014)

F. Farahpour, A. Maleknejad, F. Varnik, M. R. Ejtehadi. *Chain deformation in translocation phenomena*, Soft Matter, ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, **9**, 2750-2759, (2013)

*Doctoral Candidate*AMS, ICAMS Bochum

DFT, shape-memory alloys

A. Ferrari, Y. Lysogorskiy, R. Drautz. *Design of refractory compositionally complex alloys with optimal mechanical properties*, Physical Review Materials, **5**, 063606, (2021)

A. Ferrari. *Atomistic understanding and design of Ti-Ta-based shape memory alloys*, PhD Thesis, Ruhr-Universität Bochum (2019)

A. Ferrari, M. F. Schröder, Y. Lysogorskiy, J. Rogal et al. *Phase transitions in titanium with an analytic bond-order potential*, Modelling and Simulation in Materials Science and Engineering, **27**, 085008, (2019)

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek et al. *Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations*, Physical Review Materials, **3**, 103605, (2019)

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek et al. *Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations*, Physical Review Materials, **3**, 103605, (2019)

A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al. *Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys*, Shape Memory and Superelasticity, **5**, 6-15, (2019)

A. Ferrari, D. G. Sangiovanni, J. Rogal, R. Drautz. *First-principles characterization of reversible martensitic transformations*, Physical Review B, **99**, 094107, (2019)

A. Ferrari, A. Paulsen, J. Frenzel, J. Rogal et al. *Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys*, Physical Review Materials, **2**, 073609, (2018)

*Guest (stay longer than 1 week including seminar speakers that stay longer than 1 week)*AMS, ICAMS Bochum Frankus, Felix Tristan

*Master Student*MMM, ICAMS Bochum Fries, Dr. Suzana G.

*Research Group Leader*STKS, ICAMS Bochum

Linking of matter to materials: understanding of phase stability from DFT results and experimental data and from that construct simple models to be used in simulations of properties of real alloys.

N. Volz, F. Xue, A. Bezold, C. Zenk et al. *Design of a Co–Al–W–Ta alloy series with varying γ′ volume fraction and their thermophysical properties*, Metallurgical and Materials Transactions A, Springer Nature Switzerland AG, Cham (CH), **52**, 3931–3944, (2021)

S. D. P. Tumminello, M. Palumbo, J. Koßmann, T. Hammerschmidt et al. *DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds*, Metals, **10**, 1142, (2020)

A. Jana, S. Sridar, S. G. Fries, T. Hammerschmidt et al. *Thermodynamic modelling of the Ni–Zr system*, Intermetallics, **116**, 106640, (2020)

H. C. Wang, C. Somsen, Y. J. Li, S. G. Fries et al. *Effect of Nb on improving the impact toughness of Mo-containing low-alloyed steels*, Journal of Materials Science, **54**, 7307–7321, (2019)

X. W. Liu, G. Laplanche, A. Kostka, S. G. Fries et al. *Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon*, Journal of Alloys and Compounds, **775**, 1068-1076, (2019)

N. J. Dupin, U. R. Kattner, B. Sundman, M. Palumbo et al. *Implementation of an effective bond energy formalism in the multicomponent Calphad approach*, Journal of Research of National Institute of Standards and Technology, **123**, 123020, (2018)

T. Li, D. Kent, G. Sha, H. Liu et al. *Nucleation driving force for ω-assisted formation of α and associated ω morphology in β-Ti alloys*, Scripta Materialia, **155**, 149-154, (2018)

N. Volz, C. H. Zenk, R. Cherukuri, T. Kalfhaus et al. *Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys*, Metallurgical and Materials Transactions A, **49**, 4099–4109, (2018)

D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel et al. *Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation*, Acta Materialia, **138**, 100-110, (2017)

S. Tumminello, N. Del Negro, C. Carrascal, S. G. Fries et al. *Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria*, Journal of Phase Equilibria and Diffusion, **38**, 276-287, (2017)

B. Sundman, U. R. Kattner, C. Sigli, M. Stratmann et al. *The OpenCalphad thermodynamic software interface*, Computational Materials Science, **125**, 188-196, (2016)

C. Zenk, S. Neumeier, M. Kolb, N. Volz et al. *The role of the base element in γ-strengthened cobalt/nickel-base superalloys*, Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, TMS (The Minerals, Metals & Materials Society), 971-980, (2016)

A. A. H. Breidi, S. G. Fries, M. Palumbo, A. V. Ruban. *First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys*, Computational Materials Science, Elsevier, **117**, 45-53, (2016)

A. A. H. Breidi, S. G. Fries, A. V. Ruban. *Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study*, Physical Review B, **93**, 144106, (2016)

C. Zenk, S. Neumeier, N. M. Engl, S. G. Fries et al. *Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation*, Scripta Materialia, **112**, 83-86, (2016)

B. Sundman, U. R. Kattner, M. Palumbo, S. G. Fries. *OpenCalphad - a free thermodynamic software*, Integrating Materials and Manufacturing Innovation, **4**, 1, (2015)

L. Klein, A. Zendegani, M. Palumbo, S. G. Fries et al. *First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ strengthened Co-Al-W superalloys*, Corrosion Science, **89**, 1-5, (2014)

M. Palumbo, S. G. Fries, A. Dal Corso, F. Körmann et al. *Reliability evaluation of thermophysical properties from first-principles calculations*, Journal of Physics: Condensed Matter, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 335401, (2014)

M. Ghasemi, B. Sundman, S. G. Fries, J. Johansson. *The thermodynamic assessment of the Au-In-Ga system*, Journal of Alloys and Compounds, Elsevier, **600**, 178–185, (2014)

M. Palumbo, S. G. Fries, A. Pasturel, D. Alfe. *Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase*, The Journal of Chemical Physics, **140**, 144502, (2014)

T. Hickel, U. R. Kattner, S. G. Fries. *Computational thermodynamics: recent developments and future potential and prospects*, Physica Status Solidi B, **251**, 9-13, (2014)

T. Hammerschmidt, I.A. Abrikosov, D. Alfe, S. G. Fries et al. *Including the effects of pressure and stress in thermodynamic functions*, Physica Status Solidi B, **251**, 81-96, (2014)

M. Palumbo, S. G. Fries, T. Hammerschmidt, T. Abe et al. *First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) *, Computational Materials Science, **81**, 433-445, (2014)

F. Körmann, B. Grabowski, P. Söderlind, M. Palumbo et al. *Thermodynamic modelling of chromium: strong and weak magnetic coupling*, Journal of Physics: Condensed Matter, **25**, 425401, (2013)

I. Lopez-Galilea, S. Huth, S. G. Fries, N. Warnken et al. *Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94*, Metallurgical and Materials Transactions A, **43**, 5153–5164, (2012)

I. Lopez-Galilea, S. Huth, S. G. Fries, I. Steinbach et al. *Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy*, Advanced Materials Research, **278**, 247-252, (2011)

N. Masquelier, H. Zapolsky, W. Lefebvre, S. G. Fries et al. *Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography*, Solide State Phenomena, **172-174**, 869-874, (2011)

M. Palumbo, T. Abe, S. G. Fries, A. Pasturel. *First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re*, Physical Review B, American Physical Society, **83**, 144109, (2011)

O. Dezellus, R. Arroyave, S. G. Fries. *Thermodynamic modelling of the Ag-Cu-Ti ternary system*, International Journal of Materials Research, **03**, 286-294, (2011)

P. K. Galenko, S. Reutzel, D. M. Herlach, S. G. Fries et al. *Dendritic solidification in undercooled Ni-Zr-Al melts: experiments and modeling*, Acta Materialia, Elsevier Ltd, **57**, 6166-6175, (2009)

A. Aghajani, F. Richter, C. Somsen, S. G. Fries et al. *On the formation and growth of Mo-rich Laves phase particles during long-term creep of a 12% chromium tempered martensite ferritic steel*, Scripta Materialia, Elsevier Ltd, **61**, 1068-1071, (2009)

N. Warnken, D. Ma, A. Drevermann, R. C. Reed et al. *Phase-field modelling of as-cast microstructure evolution in nickel-based superalloys*, Acta Materialia, Elsevier Ltd, **57**, 5862-5875, (2009)

S. G. Fries, B. Boettger, J. Eiken, I. Steinbach. *Upgrading CALPHAD to microstructure simulation: the phase-field method*, International Journal of Materials Research, **100**, 128-134, (2009)

B. Sundman, I. Ohnuma, N. Dupin, U. R. Kattner et al. *An assessment of the entire Al-Fe system including DO _{3} ordering*, Acta Materialia, Pergamon-Elsevier Science Ltd,

**57**, 2896-2908, (2009)

C. Colinet, J. C. Tedenac, S. G. Fries. *Structural stability of intermetallic phases in the Sn Ti system*, Calphad - Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro, Elsevier Ltd., **33**, 250-259, (2009)

J. Imlau, W. Bleck, S. Zaefferer, N. Warnken et al. *Development of a simulation approach to microstructure evolution during solidification and homogenization using the phase-field method*, Superalloys, 951-960, (2008)

*Doctoral Candidate*HPC, RUB Bochum

Molecular Dynamics • Parallel Computing

H. Ganesan. *Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling*, PhD Thesis, Ruhr-Universität Bochum (2019)

H. Ganesan, C. Teijeiro Barjas, G. Sutmann. *Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres*, Computational Materials Science, **155**, 439-449, (2018)

H. Ganesan, C. Begau, G. Sutmann. *MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study*, Communications in Computer and Information Science, **889**, 112-127, (2018)

G. Sutmann, H. Ganesan, C. Begau. *Cluster formation in stochastic disk systems*, AIP Conference Proceedings, **1863**, 560089, (2017)

C. Teijeiro Barjas, H. Ganesan, R. Halver, W. Homberg et al. *Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study*, Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary, Civil-Comp Press, Stirlingshire, UK, Paper 24, (2017)

*Postdoctoral Researcher*MMM, ICAMS Bochum

High-temperature deformation modelling of nickel-based superalloys

M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, A. Hartmaier. *Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys*, Crystals, MDPI, Basel/Switzerland, **10**, 1147, (2020)

M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, S. Gao et al. *Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling*, Advanced Engineering Materials, 2000641, (2020)

M. A. Ali, I. Lopez-Galilea, W. Amin, S. Gao et al. *Effect of γ′ precipitate size on hardness and creep properties of Ni-base single crystal superalloys: experiment and simulation*, Materialia, **12**, 100692, (2020)

S. Gao, M. A. Ali, A. Hartmaier. *Influence of rafted microstructures on creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study*, Modelling and Simulation in Materials Science and Engineering, **28**, 025001, (2020)

D. Matschkal-Amberger, M. Kolb, S. Neumeier, S. Gao et al. *New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures*, Materials & Design, **183**, 108090, (2019)

C. Wang, M. A. Ali, S. Gao, J. V. Görler et al. *Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys*, Acta Materialia, **175**, 21-34, (2019)

S. Gao, Z. Yang, M. Grabowski, J. Rogal et al. *Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study*, Metals, **9**, 637, (2019)

**3**, 21-30, (2018)

G. Eggeler, P. Wollgramm, K. Neuking, J. Schreuer et al. *On shear testing of single crystal Ni-base superalloys*, Metallurgical and Materials Transactions A, Springer Nature Switzerland AG, Cham (CH), **49**, 3951-3962, (2018)

S. Gao, P. Wollgramm, G. Eggeler, A. Ma et al. *A phenomenological creep model for nickelbase single crystal superalloys at intermediate temperatures*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 055001, (2018)

S. Gao, U. Gogilan, A. Ma, A. Hartmaier. *Numerically efficient microstructure-based calculation of internal stresses in superalloys*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 025001, (2017)

S. Gao, M. Fivel, A. Ma, A. Hartmaier. *3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model*, Journal of the Mechanics and Physics of Solids, Elsevier B. V., **102**, 209-223, (2017)

S. Gao. *3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys*, PhD Thesis, ICAMS, Ruhr-Universität Bochum (2016)

S. Gao, M. K. Rajendran, M. Fivel, A. Ma et al. *Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures*, Modelling and Simulation in Materials Science and Engineering, **23**, 075003, (2015)

S. Gao, M. Fivel, A. Ma, A. Hartmaier. *Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study*, Journal of the Mechanics and Physics of Solids, **76**, 276-290, (2015)

*Doctoral Candidate*STKS, ICAMS Bochum

The bainite controversy

A. A. Gießmann. *The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel*, PhD Thesis, Ruhr-Universität Bochum (2015)

P. Vasconcelos, A. A. Gießmann, J. Dias-de-Oliveira, A. Andrade-Campos. *Heat treatment analysis of multiphase steels through the use of a coupled phase field and finite element model methodology*, Computational Materials Science, **107**, 139-150, (2015)

*Doctoral Candidate*STKS, ICAMS Bochum

Computational mechanics, • Theory of R-functions/Meshless Methods Görler, Dr. Johannes Viktor

*Postdoctoral Researcher*STKS, ICAMS Bochum

Phase-field modelling, • Ni-Base alloys, • Software development

C. Wang, M. A. Ali, S. Gao, J. V. Görler et al. *Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys*, Acta Materialia, **175**, 21-34, (2019)

J. V. Görler. *Phase-field simulation of microstructure evolution coupled to plastic deformation: Application to Ni-base superalloys and low carbon steel*, PhD Thesis, Ruhr-Universität Bochum (2018)

B. Ruttert, O. Horst, I. Lopez-Galilea, D. Langenkämper et al. *Rejuvenation of single-crystal Ni-base superalloy turbine blades: Unlimited service life?*, Metallurgical and Materials Transactions A, **49**, 4262–4273, (2018)

J. V. Görler, I. Lopez-Galilea, L. Mujica, O. Shchyglo et al. *Topological phase inversion after long-term thermal exposure of nickel-base superalloys: Experiment and phase-field simulation*, Acta Materialia, **124**, 151-158, (2017)

J. V. Görler, S. Brinckmann, O. Shchyglo, I. Steinbach. *Gamma-channel stabilization mechanism in Ni-base superalloys*, Philosophical Magazine Letters, **95**, 519-525, (2015)

J. V. Görler. *Mesoscopic simulation of the influence of misfit dislocations on the morphology of the γ′-phase in Ni-Base superalloys*, Master Thesis, Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany (2014)

*Postdoctoral Researcher*ABM, MPIE Düsseldorf

Development of efficient methods to sample the configurational space. • Calculation of finite temperature properties using density-functional theory.

L.-F. Zhu, F. Körmann, A. V. Ruban, J. Neugebauer et al. *Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni*, Physical Review B, **101**, 144108, (2020)

S. Katnagallu, B. Gault, B. Grabowski, J. Neugebauer et al. *Advanced data mining in field ion microscopy*, Materials Characterization, **146**, 307-318, (2018)

X. Zhang, B. Grabowski, F. Körmann, A. V. Ruban et al. *Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni*, Physical Review B, **98**, 224106, (2018)

I. Stockem, A. Bergman, A. Glensk, T. Hickel et al. *Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study*, Physical Review Letters, **121**, 125902, (2018)

Y. Gong, B. Grabowski, A. Glensk, F. Körmann et al. *Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni*, Physical Review B, **97**, 214106, (2018)

X. Zhang, B. Grabowski, T. Hickel, J. Neugebauer. *Calculating free energies of point defects from ab initio*, Computational Materials Science, Elsevier, **148**, 249-259, (2018)

R. Hadian, B. Grabowski, M. Finnis, J. Neugebauer. *Migration mechanisms of a faceted grain boundary*, Physical Review Materials, **2**, 043601, (2018)

L. Zhu, B. Grabowski, J. Neugebauer. *Efficient approach to compute melting properties fully from ab initio with application to Cu*, Physical Review B, **96**, 224202, (2017)

Z. Li, F. Körmann, B. Grabowski, J. Neugebauer et al. *Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity*, Acta Materialia, Elsevier, **136**, 262-270, (2017)

F. Körmann, Y. Ikeda, B. Grabowski, M. Sluiter. *Phonon broadening in high entropy alloys*, Computational Materials, **3**, 36, (2017)

L. Huber, B. Grabowski, M. Militzer, J. Neugebauer et al. *Ab initio modelling of solute segregation energies to a general grain boundary*, Acta Materialia, Elsevier, **132**, 138-148, (2017)

X. Zhang, B. Grabowski, F. Körmann, C. Freysoldt et al. *Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures*, Physical Review B, **95**, 165126, (2017)

A. Gupta, B. T. Kavakbasi, B. Dutta, B. Grabowski et al. *Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al _{3}Sc*, Physical Review B,

**95**, 094307, (2017)

W. Ko, S. Maisel, B. Grabowski, J. Jeon et al. *Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys*, Acta Materialia, Elsevier, **123**, 90-101, (2017)

B. Grabowski, A. Glensk, T. Hickel, J. Neugebauer. *Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au*, Physical Review B, **91**, 201103, (2015)

A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer. *Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation*, Physical Review Letters, **114**, 195901, (2015)

F. Körmann, B. Grabowski, B. Dutta, T. Hickel et al. *Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment*, Physical Review Letters, **113**, 165503, (2014)

A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer. *Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics*, Physical Review X, **4**, 011018, (2014)

M. Palumbo, B. Burton, A. Costa e Silva, B. Fultz et al. *Thermodynamic modelling of crystalline unary phases*, Physica Status Solidi B, **251**, 14-32, (2014)

F. Körmann, B. Grabowski, P. Söderlind, M. Palumbo et al. *Thermodynamic modelling of chromium: strong and weak magnetic coupling*, Journal of Physics: Condensed Matter, **25**, 425401, (2013)

T. Hickel, M. Uijttewaal, A. Al-Zubi, B. Dutta et al. *Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys*, Advanced Engineering Materials, **14**, 547-561, (2012)

M. Schick, B. Hallstedt, A. Glensk, B. Grabowski et al. *Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **37**, 77-86, (2012)

F. Körmann, A. Dick, B. Grabowski, T. Hickel et al. *Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron*, Physical Review B, **85**, 125104, (2012)

L. Zhu, M. Friák, A. Dick, B. Grabowski et al. *First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys*, Acta Materialia, **60**, 1594-1602, (2012)

P. Söderlind, B. Grabowski, L. Yang, A. Landa et al. *High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory*, Physical Review B, **85**, 060301, (2012)

T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer. *Advancing density functional theory to finite temperatures: methods and applications in steel design*, Journal of Physics: Condensed matter, **24**, 053202, (2012)

B. Grabowski, P. Söderlind, T. Hickel, J. Neugebauer. *Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca*, Physical Review B, **84**, 214107, (2011)

M. Friák, T. Hickel, B. Grabowski, L. Lymperakis et al. *Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications*, European Physical Journal Plus, **126**, 101, (2011)

B. Grabowski, T. Hickel, J. Neugebauer. *Formation energies of point defects at finite temperatures*, Physica Status Solidi B, **248**, 1295–1308, (2011)

B. Grabowski, L. Ismer, T. Hickel, J. Neugebauer. *Ab initio up to the melting point: anharmonicity and vacancies in aluminium*, Physical Review B, **79**, 134106, 1-16, (2009)

T. Hickel, A. Dick, B. Grabowski, F. Körmann et al. *Steel design from fully parameter-free ab initio computer simulations*, Steel Research International, **80**, 4-8, (2009)

F. Körmann, A. Dick, B. Grabowski, B. Hallstedt et al. *Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions*, Physical Review B, **78**, 033102, (2008)

*Doctoral Candidate*AMS, ICAMS Bochum

Nickel base superalloys • Kinetic Monte Carlo • Diffusion

M. Grabowski, X. Zhang, O. Waseda, T. Hickel et al. *Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism*, Physical Review B, American Physical Society, **102**, 144101, (2020)

S. Gao, Z. Yang, M. Grabowski, J. Rogal et al. *Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study*, Metals, **9**, 637, (2019)

M. Grabowski, J. Rogal, R. Drautz. *Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys*, Physical Review Materials, **2**, 123403, (2018)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Fluctuation and critical phenomena • Complex fluids: dynamics, rheology, glass transition • Interfaces: roughening, wetting • Nanofluidics • Stochastic and Lattice Boltzmann methods

M. Gross, F. Varnik. *Shear-density coupling for a compressible single-component yield-stress fluid*, Soft Matter, **14**, 4577-4590, (2018)

M. Gross, T. Krüger, F. Varnik. *Fluctuations and diffusion in sheared athermal suspensions of deformable particles*, Europhysics Letters, **108**, 68006, (2015)

D. Belardinelli, M. Sbragaglia, L. Biferale, M. Gross et al. *Fluctuating multicomponent lattice Boltzmann model*, Physical Review E, **91**, 023313, (2015)

S. Mandal, S. Lang, M. Gross, M. Oettel et al. *Multiple reentrant glass transitions in confined hard-sphere glasses*, Nature Communications, Macmillan Publishers Limited, **5**, 4435, (2014)

M. Gross, T. Krüger, F. Varnik. *Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects*, Soft Matter, The Royal Society of Chemistry, **10**, 4360-4372, (2014)

T. Krüger, M. Gross, D. Raabe, F. Varnik. *Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells*, Soft Matter, **9**, 9008-9015, (2013)

M. Gross, I. Steinbach, D. Raabe, F. Varnik. *Viscous coalescence of droplets: a lattice Boltzmann study*, Physics of Fluids, **25**, 052101, (2013)

F. Varnik, A. G. Rios Nogues, M. Gross, I. Steinbach. *Simulation of viscous sintering using the lattice Boltzmann method *, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd., UK, **21**, 025003, (2013)

M. Gross, F. Varnik. *Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime*, Physical Review E, **87**, 022407, (2013)

S. Mandal, M. Gross, D. Raabe, F. Varnik. *Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations*, 4^{th} International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings, AIP Publisher, New York, **1518**, 266-271, (2013)

M. Gross, F. Varnik. *Critical dynamics of an isothermal compressible nonideal fluid*, Physical Review E, **86**, 061119, (2012)

M. Gross, F. Varnik. *Spreading dynamics of nanodrops: A lattice Boltzmann study*, International Journal of Modern Physics C, **25**, 7, (2012)

M. Gross, F. Varnik. *Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method*, Physical Review E, **85**, 056707, (2012)

S. Mandal, M. Gross, D. Raabe, F. Varnik. *Heterogeneous shear in hard sphere glasses*, Physical Review Letters, APS, **108**, 098301, (2012)

M. Gross, R. Adhikari, M. E. Cates, F. Varnik. *Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method*, Philosophical Transactions of The Royal Society A, **13**, 2274–2282, (2011)

N. Moradi, M. Gross, F. Varnik, G. Zikos et al. *Morphologies of small droplets on patterned hydrophobic substrates*, Modelling and Simulation in Materials Science and Engineering, **19**, 45005, (2011)

P. Müller-Buschbaum, D. Magerl, R. Hengstler, J.-F. Moulin et al. *Structure and flow of droplets on solid surfaces*, Journal of Physics: Condensed Matter, IOP Publishing, **23**, 184111, (2011)

F. Varnik, M. Gross, N. Moradi, G. Zikos et al. *Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations*, Journal of Physics: Condensed Matter, Journal of Physics, **23**, 184112, (2011)

M. Gross, M. E. Cates, F. Varnik, R. Adhikari. *Langevin theory of fluctuations in the discrete Boltzmann equation*, Journal of Statistical Mechanics: Theory and Experiment, **03**, 1742-5468, (2011)

M. Gross, N. Moradi, G. Zikos, F. Varnik. *Shear stress in nonideal fluid lattice Boltzmann simulations*, Physical Review E, **83**, 17701, (2011)

M. Gross, R. Adhikari, M. E. Cates, F. Varnik. *Thermal fluctuations in the lattice Boltzmann method for nonideal fluids*, Physical Review E, **82**, 056714, (2010)

M. Gross, F. Varnik, D. Raabe, I. Steinbach. *Small droplets on superhydrophobic substrates*, Physical Review E, **81**, 051606, (2010)

M. Gross, F. Varnik, D. Raabe. *Fall and rise of small droplets on rough hydrophobic substrates*, Europhysics Letters, **88**, 26002, 1-6, (2009)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Microstructure evolution and phase transitions • Phase field theory

W. Guo, I. Steinbach, C. Somsen, G. Eggeler. *On the effect of superimposed external stresses on the nucleation and growth of Ni _{4}Ti_{3} particles: A parametric phase field study*, Acta Materialia,

**59**, 3287-3296, (2011)

W. Guo, R. Spatschek, I. Steinbach. *An analytical study of the static state of multi-junctions in a multi-phase field model*, Physica D, **240**, 382-388, (2011)

W. Guo, I. Steinbach. *Multi-phase field study of the equilibrium state of multi-junctions*, International Journal of Materials Research, **101**, 480-485, (2010)

*Doctoral Candidate*MMM, ICAMS Bochum

High-strength steels and composite materials, • Mechanical properties of TRIP assisted steel

Deformation mechanisms and phase transformation

S. Gupta, A. Ma, A. Hartmaier. *Mechanical twinning induced alteration in the kinetics of martensitic phase transformation in TRIP-maraging steels*, International Journal of Solids and Structures, Elsevier, **155**, 213-224, (2018)

S. Gupta, P. Kucharczyk, S. Münstermann, R. Jayaganthan. *Prestraining induced enhancement in the fatigue limit obtained by load increasing thermal method for metastable austenitic stainless steel*, Steel Research International, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, **89**, 1700434, (2018)

S. Gupta, A. Ma, A. Hartmaier. *Investigating the influence of crystal orientation on bending size effect of single crystal beams*, Computational Materials Science, **101**, 201-210, (2015)

S. Gupta. *Micromechanical modeling of martensitic phase transformation in steels based on nonlocal crystal plasticity*, PhD Thesis, Ruhr-Unverstität Bochum (2015)

P. S. Engels, C. Begau, S. Gupta, B. Schmaling et al. *Multiscale modelling of nanoindentation: from atomistic to continuum models*, Nanomechanical analysis of high performance materials, Springer Science + Business Media, Dordrecht, **203**, 285-322, (2014)

*Intern*MMM, ICAMS Bochum

ab initio calculation; mechanical properties; segregation and embrittlement

*Doctoral Candidate*AMS, ICAMS Bochum

Modelling and characterization of intercalculation in Li-ion cells • Magnetic and optical properties of nanowires: ab initio approach • Density functional theory

H. R. Hajiyani. *Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials*, PhD Thesis, Ruhr-Universität Bochum (2016)

H. R. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt. *High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes*, Modelling and Simulation in Materials Science and Engineering, **21**, 074004, (2013)

H. R. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt. *High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes*, Modelling and Simulation in Materials Science and Engineering, **21**, 074004, (2013)

*Doctoral Candidate*MMM, ICAMS Bochum

Finite element modelling • Crystal plasticity modeling • Microstructural modeling of martensitic steels

R. Hameed. *Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity*, PhD Thesis, Ruhr-Universität Bochum (2016)

R. Hameed. *Fitting of plasticity parameters based on indentatiotion results*, Master Thesis, Ruhr Universität Bochum (2011)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Adaptive kinetic Monte Carlo simulations of phase transformations in transition metals

J. Duncan, A. N. Harjunmaa, R. Terrell, R. Drautz et al. *Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations*, Physical Review Letters, **116**, 035701, (2016)

*Research Group Leader*MMM, ICAMS Bochum

Numerical modelling of machining using FEM and SPH methods • Micromechanical modeling of fatigue and fracture • Hydrogen embrittlement • Machine learning for fatigue life prediction

H. M. Sajjad, H. u. Hassan, M. Kuntz, B. J. Schaefer et al. *Inverse method to determine fatigue properties of materials by combining cyclic indentation and numerical simulation*, Materials, Special Issue Recent Advances in Mechanisms of Fracture and Fatigue, MDPI, Basel, Switzerland, **13**, 3126, (2020)

Z. Wang, J. Zhang, Z. Xu, G. Li et al. *Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper*, Precision Engineering, **63**, 41-48, (2020)

Z. Wang, J. Zhang, G. Li, H. Zhang et al. *Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper*, Journal of Materials Processing Technology, Elsevier B. V., **276**, 116400, (2020)

B. J. Schaefer, P. Sonnweber-Ribic, H. u. Hassan, A. Hartmaier. *Micromechanical modeling of fatigue crack nucleation around non-metallic inclusions in martensitic high-strength steels*, Metals, MDPI, Basel, Switzerland, **9**, 1258, (2019)

M. Boeff, H. u. Hassan, A. Hartmaier. *On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading*, Journal of Materials Research, Materials Research Society, Cambridge Core, **34**, 3523-3534, (2019)

D. Reimann, K. C. Nidadavolu, H. u. Hassan, N. Vajragupta et al. *Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations*, Frontiers in Materials, **6**, 181, (2019)

A. Biswas, M. R. G. Prasad, N. Vajragupta, H. u. Hassan et al. *Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components*, Advanced Engineering Materials, Wiley Online Library, Germany, **21**, 1900275, (2019)

Z. Wang, H. Zhang, Z. Li, G. Li et al. *Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper*, Wear, Elsevier, **430-431**, 100-107, (2019)

H. M. Sajjad, S. Hanke, Sedat Güler , H. u. Hassan et al. *Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity*, Journal of Materials MDPI, MDPI, Basel, Switzerland, **12**, 1767, (2019)

B. J. Schaefer, X. Song, P. Sonnweber-Ribic, H. u. Hassan et al. *Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models*, Metals, MDPI, Basel, Switzerland, **9**, 368, (2019)

B. J. Schäfer, X. Song, P. Sonnweber-Ribic, H. u. Hassan et al. *Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models*, Metals, **9**, 368, (2019)

Z. Wang, J. Zhang, Z. Xu, H. u. Hassan et al. *Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper*, Journal of Manufacturing Processes, Elsevier Ltd., **38**, 187-195, (2019)

H. u. Hassan, K. Govind, A. Hartmaier. *Micromechanical modelling of coupled crystal plasticity and hydrogen diffusion*, Philosophical Magazine, tandfonline, **99**, 92-115, (2018)

Z. Wang, J. Zhang, H. u. Hassan, J. Zhang et al. *Coupled effect of crystallographic orientation and indenter geometry on nanoindentation of single crystalline copper*, International Journal of Mechanical Sciences, **148**, 531–539, (2018)

N. Vajragupta, H. u. Hassan, A. Hartmaier. *Towards prediction of springback in deep drawing using a micromechanical modeling scheme*, Procedia Engineering, **207**, 60-65, (2017)

M. Ipekoglu, O. Erbas, H. u. Hassan. *Comparison of deep drawability of AA5754-H22 and AA6061-T6 aluminum alloys for automotive applications*, Materials Testing, Materialprüfung, Carl Hanser Verlag GmbH & Co. KG, **59**, 1003-1008, (2017)

M. Boeff, H. u. Hassan, A. Hartmaier. *Micromechanical modeling of fatigue crack initiation in polycrystals*, Journal of Materials Research, **32**, 4375-4386, (2017)

H. u. Hassan, F. Maqbool, A. Güner, A. Hartmaier et al. *Springback prediction and reduction in deep drawing under influence of unloading modulus degradation*, International Journal of Material Forming, **9**, 619–633, (2016)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Density functional theory; FLAPW, TB codes • metals • Shape memory alloys: NiTi-based alloys • Light elements in metals • Non-collinear magnetism

N. Hatcher, G. Madsen, R. Drautz. *Parameterized electronic description of carbon cohesion in iron grain boundaries*, Journal of Physics: Condensed Matter, **26**, 145502, (2014)

R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, I. Steinbach. *DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni _{4}Ti_{3} precipitation*, Modelling and Simulation in Materials Science and Engineering,

**22**, 034003, (2014)

N. Hatcher, G. Madsen, R. Drautz. *DFT-based tight-binding modeling of iron-carbon*, Physical Review B, **86**, 155115, (2012)

Y. Gao, N. Zhou, F. Yang, Y. Cui et al. *P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys*, Acta Materialia, **60**, 1514-1527, (2012)

*Doctoral Candidate*LWW, RUB Bochum

Micromechanical analysis of crystal plasticity and twin boundary movement in small scale systems

J. Heyer, S. Brinckmann, J. Pfetzing-Micklich, G. Eggeler. *Microshear deformation of gold single crystals*, Acta Materialia, **62**, 225-238, (2014)

L. Agudo, P. Nörtershäuser, J. Heyer, A. Lahni et al. *High-temperature and low-stress creep anisotropy of single-crystal superalloys*, Acta Materialia, **61**, 2926-2943, (2013)

*Doctoral Candidate*STKS, ICAMS Bochum

J. Hiebeler. *Recovery and Recrystallization during hot deformation in austenitic steel*, PhD Thesis, Ruhr-Universität Bochum (2017)

J. Hiebeler, K. Khlopkov, O. Shchyglo, T. Pretorius et al. *Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework*, MATEC Web of Conferences, **80**, 01003, (2016)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Atomistic modelling • Molecular dynamics simulation • Mesoscopic systems and Nano-Science • Micromechanics • Simulation of macroscopic material behavior • Structure formation at small scales

E. Hristova, R. Janisch, R. Drautz, A. Hartmaier. *Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods*, Computational Materials Science, **50**, 1088-1096, (2011)

*Intern*SFC, RUB Bochum Hua, Dr.-Ing. Jun

*Postdoctoral Researcher*MMM, ICAMS Bochum

Atomistic simulation of nanoindentation. • Experimental study of thin films. • Prediction of material properties. • Strain gradient plasticity.

C. Begau, J. Hua, A. Hartmaier. *A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations*, Journal of the Mechanics and Physics of Solids, **60**, 711-722, (2012)

R. Darvishi Kamachali, J. Hua, I. Steinbach, A. Hartmaier. *Multiscale simulations on the grain growth process in nanostructured materials*, International Journal of Materials Research, **11**, 1332-1338, (2010)

J. Hua, A. Hartmaier. *Determining Burgers vectors and geometrically necessary dislocation densities from atomistic data*, Modelling and Simulation in Materials Science and Engineering, **18**, 045007, (2010)

J. Hua, A. Hartmaier. *Development of a method to determine Burgers vectors from atomistic data*, Journal of Physics: Conference Series, **240**, 012010, (2010)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase field simulations of rapid solidifications

M. Uddagiri, S. Hubig, J. Spee, I. Steinbach. *Columnar-equiaxed transition in continuous casting based on a micromacro solidification model with long-range solutal mixing*, IOP conference series: Materials science and engineering, **861**, 012014, (2020)

K. Reuther, S. Hubig, I. Steinbach, M. Rettenmayr. *Solute trapping in non-equilibrium solidification: a comparative model study*, Materialia, **6**, 100256, (2019)

S. Hubig, R. Schiedung, I. Steinbach. *Thin interface limit for phase-field models of solidification with local mobility correction*, arXiv:1905.02965 [physics], **-**, 13, (2019)

*Master Student*STKS, ICAMS Bochum

*Doctoral Candidate*STKS, ICAMS Bochum

Modelling

P. Hallensleben, H. J. Schaar, P. Thome, N. Jöns et al. *On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique*, Materials & Design, **128**, 98-111, (2017)

*Doctoral Candidate*AMS, ICAMS Bochum

Downfolding of density functional theory to tight-binding • Development of tight-binding parameterizations across the periodic table • Automated parameterization of bond order potentials • Low dimensional maps of crystal structures •

J. Jenke, A. N. C. Ladines, T. Hammerschmidt, D. G. Pettifor et al. *Tight-binding bond parameters for dimers across the periodic table from density-functional theory*, Physical Review Materials, **5**, 023801, (2021)

S. Katnagallu, L. T. Stephenson, I. Mouton, C. Freysoldt et al. *Imaging individual solute atoms at crystalline imperfections in metals*, New Journal of Physics, **21**, 123020, (2019)

J. Jenke. *Automated parametrization and validation of simplified models of the interatomic interaction*, PhD Thesis, Ruhr-Universität Bochum (2019)

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

J. Jenke, A. P. A. Subramanyam, M. Densow, T. Hammerschmidt et al. *Electronic structure based descriptor for characterizing local atomic environments*, Physical Review B, **98**, 144102, (2018)

*Advanced Study Group Leader*ICE, RUB Bochum

D. Reimann, K. C. Nidadavolu, H. u. Hassan, N. Vajragupta et al. *Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations*, Frontiers in Materials, **6**, 181, (2019)

*Master Student*MMM, ICAMS Bochum

Crystal plasticity, fracture mechanics Katre, Ankita

*Doctoral Candidate*AMS, ICAMS Bochum

Extended defects in thermal conductivity of thermoelectric alloys

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

A. Katre. *Modelling thermal transport in nanostructured materials*, PhD Thesis, Ruhr-Universität Bochum (2015)

A. Katre, A. Togo, I. Tanaka, G. Madsen. *First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides*, Journal of Applied Physics, **117**, 045102, (2015)

A. Katre, R. Drautz, G. Madsen. *Modelling the lattice dynamics in Si _{x}Ge_{1-x} alloys*, Journal of Physics: Condensed Matter,

**25**, 365403, (2013)

*Postdoctoral Researcher*SFC, RUB Bochum

Materials modelling and simulation • Ferroics • Ceramics

R. Khachaturyan, A. Dimou, A. Grünebohm. *Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study*, Physica status solidi (RRL) – Rapid Research Letters, Wiley,, **16**, 2200038, (2022)

A. Grünebohm, M. Marathe, R. Khachaturyan, R. Schiedung et al. *Interplay of domain structure and phase transitions: theory, experiment and functionality*, Journal of Physics: Condensed Matter, **34**, 073002, (2022)

Y. A. Genenko, M.-H. Zhang, I. S. Vorotiahin, R. Khachaturyan et al. *Multistep stochastic mechanism of polarization reversal in orthorhombic ferroelectrics*, Physical Review B, **104**, 184106, (2021)

Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, J. Schultheiß et al. *Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics*, Physical Review B, **102**, 064107, (2020)

*Personal Assistant*STKS, ICAMS Bochum Kords, Dipl.-Ing. Christoph

*Doctoral Candidate*MMM, ICAMS Bochum

Direct crystal plasticity FEM of fcc/bcc metals • Dislocation based constitutive models for fcc/bcc metals • Grain boundary/dislocation interactions •

C. Kords. *Leistungssteigerung beim trochoiden Fräsen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen*, Master Thesis, RWTH Aachen (2009)

*Postdoctoral Researcher*ABM, MPIE Düsseldorf

Temperature dependent thermodynamics for magnetic materials based on ab initio methods and spin reorientation transitions in thin magnetic films • Calculation of spin waves from DFT

L.-F. Zhu, F. Körmann, A. V. Ruban, J. Neugebauer et al. *Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni*, Physical Review B, **101**, 144108, (2020)

Y. Ikeda, I. Tanaka, J. Neugebauer, F. Körmann. *Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy*, Physical Review Letters, American Physical Society, **3**, 113603, (2019)

X. Zhang, B. Grabowski, F. Körmann, A. V. Ruban et al. *Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni*, Physical Review B, **98**, 224106, (2018)

I. Stockem, A. Bergman, A. Glensk, T. Hickel et al. *Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study*, Physical Review Letters, **121**, 125902, (2018)

Y. Ikeda, F. Körmann, I. Tanaka, J. Neugebauer. *Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles*, Entropy, **20**, 655, (2018)

Y. Gong, B. Grabowski, A. Glensk, F. Körmann et al. *Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni*, Physical Review B, **97**, 214106, (2018)

Y. Ikeda, F. Körmann, B. Dutta, A. Carreras et al. *Temperature-dependent phonon spectra of magnetic random solid solutions*, Computational Materials, npj, **4**, 7, (2018)

B. Dutta, F. Körmann, T. Hickel, J. Neugebauer. *Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys*, Physica Status Solidi b, **255**, 1700455, (2018)

Z. Li, F. Körmann, B. Grabowski, J. Neugebauer et al. *Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity*, Acta Materialia, Elsevier, **136**, 262-270, (2017)

F. Körmann, Y. Ikeda, B. Grabowski, M. Sluiter. *Phonon broadening in high entropy alloys*, Computational Materials, **3**, 36, (2017)

F. Körmann, A. V. Ruban, M. Sluiter. *Long-ranged interactions in bcc NbMoTaW high-entropy alloys*, Materials Research Letters, Taylor & Francis online, **5**, 35-40, (2017)

X. Zhang, B. Grabowski, F. Körmann, C. Freysoldt et al. *Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures*, Physical Review B, **95**, 165126, (2017)

F. Körmann, B. Grabowski, B. Dutta, T. Hickel et al. *Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment*, Physical Review Letters, **113**, 165503, (2014)

M. Palumbo, S. G. Fries, A. Dal Corso, F. Körmann et al. *Reliability evaluation of thermophysical properties from first-principles calculations*, Journal of Physics: Condensed Matter, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 335401, (2014)

F. Körmann, A. A. H. Breidi, S. L. Dudarev, N. J. Dupin et al. *Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling*, Physica Status Solidi B, **251**, 53-80, (2014)

F. Körmann, B. Grabowski, P. Söderlind, M. Palumbo et al. *Thermodynamic modelling of chromium: strong and weak magnetic coupling*, Journal of Physics: Condensed Matter, **25**, 425401, (2013)

F. Körmann, A. Dick, B. Grabowski, T. Hickel et al. *Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron*, Physical Review B, **85**, 125104, (2012)

T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer. *Advancing density functional theory to finite temperatures: methods and applications in steel design*, Journal of Physics: Condensed matter, **24**, 053202, (2012)

A. Dick, F. Körmann, T. Hickel, J. Neugebauer. *Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations*, Physical Review B, **84**, 125101, (2011)

F. Körmann, A. Dick, T. Hickel, J. Neugebauer. *Role of spin quantization in determining the thermodynamic properties of magnetic transition metals*, Physical Review B, **83**, 165114, (2011)

M. Friák, T. Hickel, F. Körmann, A. Udyansky et al. *Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability*, Steel Research International, **82**, 86-100, (2011)

F. Körmann, A. Dick, T. Hickel, J. Neugebauer. *Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron*, Physical Review B, **81**, 134425, (2010)

B. Hallstedt, D. Djurovic, J. von Appen, R. Dronskowski et al. *Thermodynamic properties of cementite (Fe _{3}C)*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry,

**34**, 129-133, (2010)

F. Körmann, A. Dick, T. Hickel, J. Neugebauer. *Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations*, Physical Review B, **79**, 184406-184411, (2009)

T. Hickel, A. Dick, B. Grabowski, F. Körmann et al. *Steel design from fully parameter-free ab initio computer simulations*, Steel Research International, **80**, 4-8, (2009)

F. Körmann, A. Dick, B. Grabowski, B. Hallstedt et al. *Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions*, Physical Review B, **78**, 033102, (2008)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Investigation of topologically closed packed (TCP) phases, especially in Co- and Ni-based superalloys, with density functional theory (DFT), analytic bond-order potentials (BOP), and empirical structure maps

S. D. P. Tumminello, M. Palumbo, J. Koßmann, T. Hammerschmidt et al. *DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds*, Metals, **10**, 1142, (2020)

P. Wang, J. Koßmann, U. R. Kattner, M. Palumbo et al. *Thermodynamic assessment of the Co-Ta system*, Calphad, **64**, 205-212, (2019)

D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel et al. *Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation*, Acta Materialia, **138**, 100-110, (2017)

B. Konkena, J. Masa, A. J. Botz, I. Sinev et al. *Metallic NiPS _{3}@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction*, ACS Catalysis,

**7**, 229–237, (2017)

T. Hammerschmidt, J. Koßmann, C. Zenk, S. Neumeier et al. *The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys*, Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, TMS (The Minerals, Metals and Materials Society), 89-96, (2016)

I. Lopez-Galilea, J. Koßmann, A. Kostka, R. Drautz et al. *The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1*, Journal of Materials Science, **51**, 2653-2664, (2016)

T. Hammerschmidt, A. N. C. Ladines, J. Koßmann, R. Drautz. *Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases*, Crystals, **6**, 18, (2016)

J. Koßmann, T. Hammerschmidt, S. Maisel, S. Müller et al. *Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1 _{2}-Co_{3}Al*, Intermetallics,

**64**, 44-50, (2015)

J. Koßmann, C. H. Zenk, I. Lopez-Galilea, S. Neumeier et al. *Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling*, Journal of Materials Science, **50**, 6329-6338, (2015)

T. Hammerschmidt, I.A. Abrikosov, D. Alfe, S. G. Fries et al. *Including the effects of pressure and stress in thermodynamic functions*, Physica Status Solidi B, **251**, 81-96, (2014)

*Doctoral Candidate*MMM, ICAMS Bochum

Micromechanical modelling, • Crystal plasticity of trip and twip steel.

A. Köster. *Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels*, PhD Thesis, Ruhr-University Bochum (2013)

A. Köster, A. Ma, A. Hartmaier. *Atomistically informed continuum model for body centered cubic iron*, Actra Materialia, Elsevier B. V., **60**, 3894-3901, (2012)

A. Köster, A. Ma, A. Hartmaier. *Atomistically informed crystal plasticity model for body-centered cubic iron*, Acta Materialia, **60**, 3894–3901, (2012)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Plasticity, dislocations, DFT, machine learning, molecular dynamics Kühnberger, Klaus

*IT System Administration*IT, ICAMS Bochum

System administration • Software development Kulosa, Dr.-Ing. Matthias

*Doctoral Candidate*MMM, ICAMS Bochum

Porous fiber reinforced ceramics, • Finite element modelling

M. Kulosa, M. Neumann, M. Boeff, G. Gaiselmann et al. *A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling*, International Journal of Applied Mechanics, **09**, 1750069, (2017)

M. Kulosa. *Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken*, PhD Thesis, Ruhr-Universität Bochum (2016)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Investigation of formation kinetics of topologically close-packed phases in superalloys using density-functional theory and bond-order potentials.

J. Jenke, A. N. C. Ladines, T. Hammerschmidt, D. G. Pettifor et al. *Tight-binding bond parameters for dimers across the periodic table from density-functional theory*, Physical Review Materials, **5**, 023801, (2021)

A. N. C. Ladines, T. Hammerschmidt, R. Drautz. *BOPcat software package for the construction and testing of tight-binding models and bond-order potentials*, Computational Materials Science, **173**, 109455, (2020)

S. Katnagallu, L. T. Stephenson, I. Mouton, C. Freysoldt et al. *Imaging individual solute atoms at crystalline imperfections in metals*, New Journal of Physics, **21**, 123020, (2019)

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

A. N. C. Ladines, R. Drautz, T. Hammerschmidt. *Ab-initio study of C and N point defects in the C14-Fe2Nb phase*, Journal of Alloys and Compounds, **693**, 1315-1322, (2017)

T. Hammerschmidt, A. N. C. Ladines, J. Koßmann, R. Drautz. *Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases*, Crystals, **6**, 18, (2016)

A. N. C. Ladines. *Influence of light elements on precipitates of complex phases in steel*, PhD Thesis, Ruhr-Universität Bochum (2015)

A. N. C. Ladines, T. Hammerschmidt, R. Drautz. *Structural stability of Fe-based topologically close-packed phases*, Intermetallics, **59**, 59-67, (2015)

*Postdoctoral Researcher*STKS, ICAMS Bochum

MD simulations • avalanche dynamics • metallic glasses • glass transition • microstructural analysis

M. R. Hassani, A. Lagogianni, F. Varnik. *Probing the degree of heterogeneity within a shear band of a model glass*, Physical Review Letters, **123**, 195502, (2019)

*Doctoral Candidate*MMM, ICAMS Bochum

Friction stir welding, creep, micromechanical modelling

S. Li, N. Vajragupta, A. Biswas, W. Tang et al. *Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel*, Scripta Materialia, Elsevier Ltd., **207**, 114306, (2022)

S. Li, X. Yang, N. Vajragupta, W. Tang et al. *The influence of post-weld tempering temperatures on microstructure and strength in the stir zone of friction stir welded reduced activation ferritic/martensitic steel*, Materials Science and Engineering: A, Elsevier BV,, **814**, 141224, (2021)

J. Wu, W. Liu, N. Vajragupta, A. Hartmaier et al. *A numerical investigation on the effects of porosity on the plastic anisotropy of additive manufactured stainless steel with various crystallographic textures*, ESAFORM 2021, University of Liege,, (2021)

J. Lian, F. Shen, X. Jia, D. Anh et al. *An evolving non-associated Hill48 plasticity model accounting for anisotropic hardening and r-value evolution and its application to forming limit prediction*, International Journal of Solids and Structures, Elsevier, **151**, 20-44, (2018)

C. Gu, Y. Bao, P. Gan, J. Lian et al. *An experimental study on the impact of deoxidation methods on the fatigue properties of bearing steels*, Steel Research International, **89**, 1800129, (2018)

B. Wu, N. Vajragupta, J. Lian, U. Hangen et al. *Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling*, Materials & Design, **121**, 154-166, (2017)

Y. Di, J. Lian, B. Wu, N. Vajragupta et al. *The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates*, International Journal of Fracture, **198**, 149-165, (2016)

D. Novokshanov, B. Döbereiner, M. Sharaf, S. Münstermann et al. *A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm*, Engineering Fracture Mechanics, **148**, 281-303, (2015)

J. Lian, N. Vajragupta, S. Münstermann, W. Bleck et al. *A method to quantitatively upscale the damage initiation of dual-phase steels under various stress states from microscale to macroscale*, Computational Materials Science, **94**, 245–257, (2014)

N. Vajragupta, P. Wechsuwanmanee, J. Lian, M. Sharaf et al. *The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior*, Computational Materials Science, **95**, 198-213, (2014)

S. Münstermann, J. Lian, N. Vajragupta. *Evaluation of the cold formability of multiphase steels by damage mechancis approaches*, Materials Testing, **55**, 628-635, (2013)

J. Lian, M. Sharaf, P. Kucharczyk, S. Münstermann. *A complete damage model associated with localized and diffuse necking for AHSS Sheet*, Proceedings of the 6^{th} Forming Technology Forum, TU München & ETH Zürich, (2013)

N. Vajragupta, J. Lian, M. Sharaf, S. Münstermann et al. *The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity*, Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, CIMNE, Barcelona, 1458-1470, (2013)

J. Lian, N. Vajragupta, S. Münstermann. *Micromechanical modeling of damage and failure in dual phase steels*, Key Engineering Materials, **554-557**, 2369-2374, (2013)

N. Vajragupta, J. Lian, S. Münstermann, W. Bleck. *The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties*, MEFORM 2013: Simulation von Umformprozessen, TU Freiberg, (2013)

J. Lian, M. Sharaf, F. Archie, S. Münstermann. *A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets*, International Journal of Damage Mechanics, **22**, 188-218, (2013)

M. Sharaf, J. Lian, N. Vajragupta, S. Münstermann et al. *Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels*, Fatigue of Materials II, Springer Nature Switzerland AG, Cham (CH), 243-250, (2013)

J. Lian, N. Vajragupta, S. Münstermann, W. Bleck. *On application of a damage plasticity model to sheet metal forming of DP steel*, Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen, 901-906, (2011)

J. Lian, N. Vajragupta, S. Münstermann. *Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion*, Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany, (2011)

*Apprentice*STKS, ICAMS Bochum

*Research Group Leader*MMM, ICAMS Bochum

Constitutive model development on different length scales • Deformation modelling for multiphase materials • Texture and anisotropy of deformed polycrystallines. • Superalloy creep and fatigue

Z. Wang, J. Zhang, A. Ma, A. Hartmaier et al. *On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation*, Materials Today Communications, Elsevier Ltd., **25**, 101314, (2020)

Z. Wang, J. Zhang, A. Ma, A. Hartmaier et al. *On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation*, Materials Today Communications, Elsevier B.V., **25**, 101314, (2020)

S. Gupta, A. Ma, A. Hartmaier. *Mechanical twinning induced alteration in the kinetics of martensitic phase transformation in TRIP-maraging steels*, International Journal of Solids and Structures, Elsevier, **155**, 213-224, (2018)

S. Gao, P. Wollgramm, G. Eggeler, A. Ma et al. *A phenomenological creep model for nickelbase single crystal superalloys at intermediate temperatures*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 055001, (2018)

S. Gao, U. Gogilan, A. Ma, A. Hartmaier. *Numerically efficient microstructure-based calculation of internal stresses in superalloys*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 025001, (2017)

N. Vajragupta, S. Ahmed, M. Boeff, A. Ma et al. *Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity*, Physical Mesomechanics, **20**, 100-108, (2017)

S. Gao, M. Fivel, A. Ma, A. Hartmaier. *3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model*, Journal of the Mechanics and Physics of Solids, Elsevier B. V., **102**, 209-223, (2017)

A. Ma, A. Hartmaier. *A crystal plasticity smooth-particle hydrodynamics approach and its application to equalchannel angular pressing simulation*, Modelling and Simulation in Materials Science and Engineering, **24**, 085011, (2016)

M. Boeff, F. Gutknecht, P. S. Engels, A. Ma et al. *Formulation of nonlocal damage models based on spectral methods for application to complex microstructures*, Engineering Fracture Mechanics, **147**, 373-387, (2015)

S. Gao, M. K. Rajendran, M. Fivel, A. Ma et al. *Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures*, Modelling and Simulation in Materials Science and Engineering, **23**, 075003, (2015)

S. Gupta, A. Ma, A. Hartmaier. *Investigating the influence of crystal orientation on bending size effect of single crystal beams*, Computational Materials Science, **101**, 201-210, (2015)

S. Gao, M. Fivel, A. Ma, A. Hartmaier. *Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study*, Journal of the Mechanics and Physics of Solids, **76**, 276-290, (2015)

A. Ma, A. Hartmaier. *A study of deformation and phase transformation coupling for TRIP-assisted steels*, International Journal of Plasticity, **64**, 40-55, (2015)

N. Vajragupta, P. Wechsuwanmanee, J. Lian, M. Sharaf et al. *The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior*, Computational Materials Science, **95**, 198-213, (2014)

M. Boeff, A. Ma, A. Hartmaier. *Plastic deformation modelling of tempered martensite steel block structure by a nonlocal crystal plasticity model*, Theoretical and Applied Mechanics Letters, **4**, 051007, (2014)

A. Ma, A. Hartmaier. *On the influence of isotropic and kinematic hardening caused by strain gradients on the deformation behaviour of polycrystals*, Philosophical Magazine, Taylor & Francis, **94**, 125-140, (2014)

*Multiscale modelling of nanoindentation: from atomistic to continuum models*, Nanomechanical analysis of high performance materials, Springer Science + Business Media, Dordrecht, **203**, 285-322, (2014)

M. Sharaf, P. Kucharczyk, A. Ma, N. Vajragupta et al. *Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method*, Proceedings of the 3^{rd} International Conference of Engineering Against Failure, University of Patras & Hellenic Metallurgical Society, (2013)

M. Sharaf, J. Lian, N. Vajragupta, S. Münstermann et al. *Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels*, Fatigue of Materials II, Springer Nature Switzerland AG, Cham (CH), 243-250, (2013)

P. S. Engels, A. Ma, A. Hartmaier. *Continuum simulation of the evolution of dislocation densities during nanoindentation*, International Journal of Plasticity, **38**, 159-169, (2012)

A. Köster, A. Ma, A. Hartmaier. *Atomistically informed continuum model for body centered cubic iron*, Actra Materialia, Elsevier B. V., **60**, 3894-3901, (2012)

A. Köster, A. Ma, A. Hartmaier. *Atomistically informed crystal plasticity model for body-centered cubic iron*, Acta Materialia, **60**, 3894–3901, (2012)

A. Ma, A. Hartmaier. *Scale bridging modeling of plastic deformation and damage initiation in polycrystals*, Polycrystalline materials - theoretical and practical aspects, InTech, Rijeka, Croatia, 3-26, (2012)

B. Schmaling, A. Ma, A. Hartmaier. *Transformation induced plasticity modelling based on micromechanical approaches*, MMM 2010 Conference Proceedings, MMM, 532-535, (2010)

A. Shaban, A. Ma, A. Hartmaier. *Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation*, Proceedings of 18th European Conference on Fracture (ECF18), European Structural Integrity Society (ESIS), 250-257, (2010)

*Research Group Leader*AMS, ICAMS Bochum

Magnetocaloric and thermoelectric energy conversion materials • Martensitic Steels • Interface dominated materials properties • Electronic and heat transport • Density functional theory • Tight binding

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

J. Wang, G. Madsen, R. Drautz. *Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study*, Modelling and simulation in materials science and engineering, **26**, 025008, (2018)

B. Dongre, T. Wang, G. Madsen. *Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity*, Modelling and Simulation in Materials Science and Engineering, **25**, 8, (2017)

T. Wang, J. Carrete, A. Roekeghem, N. Mingo et al. *Ab initio phonon scattering by dislocations*, Physical Review B, American Physical Society, **95**, 7, (2017)

J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem et al. *almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials*, Computer Physics Communications, **220**, 351-362, (2017)

S. Bhattacharya, G. Madsen. *A novel p-type half-Heusler from high-throughput transport and defect calculations*, Journal of Materials Chemistry C, **4**, 11261-11268, (2016)

R. Stern, G. Madsen. *Ab initio investigation of the anomalous phonon softening in FeSi*, Physical Review B, American Physical Society, **94**, 144304, (2016)

J. Wang, R. Janisch, G. Madsen, R. Drautz. *First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries*, Acta Materialia, **115**, 259-268, (2016)

S. Bhattacharya, R. Chmielowski, G. Dennler, G. Madsen. *Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations*, Journal of Materials Chemistry A, **4**, 11086-11093, (2016)

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, G. Madsen. *High-throughput exploration of alloying as design strategy for thermoelectrics*, Physical Review B, **92**, 085205, (2015)

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

A. Katre, A. Togo, I. Tanaka, G. Madsen. *First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides*, Journal of Applied Physics, **117**, 045102, (2015)

C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda et al. *Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material*, Physical Chemistry Chemical Physics, **16**, 19894-19899, (2014)

G. Dennler, R. Chmielowski, S. Jacob, F. Capet et al. *Are binary copper sulfides/selenides really new and promising thermoelectric materials?*, Advanced Energy Materials, **4**, 1301581, (2014)

N. Hatcher, G. Madsen, R. Drautz. *Parameterized electronic description of carbon cohesion in iron grain boundaries*, Journal of Physics: Condensed Matter, **26**, 145502, (2014)

T. Wang, G. Madsen, A. Hartmaier. *Atomistic study of the influence of lattice defects on the thermal conductivity of silicon*, Modelling and Simulation in Materials Science and Engineering, **22**, 035011, (2014)

L. Bjerg, B. B. Iversen, G. Madsen. *Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn _{4}Sb_{3}*, Physical Review B,

**89**, 024304, (2014)

M. S. Schmøkel, L. Bjerg, F. K. Larsen, J. Overgaard et al. *Comparative study of X-ray charge density data on CoSb _{3}*, Acta. Cryst. Sect. A,

**69**, 570, (2013)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

A. Katre, R. Drautz, G. Madsen. *Modelling the lattice dynamics in Si _{x}Ge_{1-x} alloys*, Journal of Physics: Condensed Matter,

**25**, 365403, (2013)

E. J. McEniry, R. Drautz, G. Madsen. *Environmental tight-binding modelling of nickel and cobalt clusters*, Journal of Physics: Condensed Matter, **25**, 115502, (2013)

M. S. Schmokel, L. Bjerg, J. Overgaard, F. K. Larsen et al. *Pushing X-ray electron densities to the limit: thermoelectric CoSb _{3}*, Angewandte Chemie - International Edition,

**52**, 1503-1506, (2013)

I. Opahle, G. Madsen, R. Drautz. *High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides*, Physical Chemistry Chemical Physics, **14**, 16197–16202, (2012)

T. P. Klaver, G. Madsen, R. Drautz. *A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes*, Intermetallics, **31**, 137-144, (2012)

N. Hatcher, G. Madsen, R. Drautz. *DFT-based tight-binding modeling of iron-carbon*, Physical Review B, **86**, 155115, (2012)

L. Bjerg, G. Madsen, B. Iversen. *Ab initio calculations of intrinsic point defects in ZnSb*, Chemistry of Materials, **24**, 2111−2116, (2012)

L. Bjerg, G. Madsen, B. Iversen. *Enhanced thermoelectric properties in zinc antimonides*, Chemistry of Materials, **23**, 3907-3914, (2011)

L. Ferrighi, G. Madsen, B. Hammer. *Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces*, Journal of Chemical Physics, **135**, 084704, (2011)

E. J. McEniry, G. Madsen, J. Drain, R. Drautz. *Tight-binding simulation of transition-metal alloys*, Journal of Physics: Condensed Matter, **23**, 276004, (2011)

T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz. *From electrons to materials*, Physica Status Solidi B - Basic Solid State Physics, **248**, 2213, (2011)

G. Madsen, E. J. McEniry, R. Drautz. *Optimized orthogonal tight-binding basis: Application to iron*, Physical Review B, **83**, 184119, (2011)

S. Johnsen, M. Christensen, B. Thomsen, G. Madsen et al. *Barium dynamics in noble-metal clathrates*, Phys. Rev. B, **82**, 184303, (2010)

J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, G. Madsen et al. *DFT+U study of defects in bulk rutile TiO _{2}*, Journal of Chemical Physics,

**133**, 144708, (2010)

J. Enkovaara, C. Rostgaard, J. Mortensen, J. Chen et al. *Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method*, Journal of Physics: Condensed Matter, **22**, 253202, (2010)

L. Ferrighi, G. Madsen, B. Hammer. *Alkane dimers interaction: a semi-local MGGA functional study*, Chemical Physics Letters, **492**, 183-186, (2010)

J. Enkovaara, C. Rostgaard, J. Mortensen, J. Chen et al. *Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method*, Psi-k Newsletter, **98**, 29-76, (2010)

G. Madsen, L. Ferrighi, B. Hammer. *Treatment of layered structures using a semilocal meta-GGA density functional*, Journal of Physical Chemistry Letters, **1**, 515-519, (2010)

L. Ferrighi, B. Hammer, G. Madsen. *2D-3D transition for cationic and anionic gold clusters: A kinetic energy density functional study*, Journal of the American Chemical Society, **131**, 10605-10609, (2009)

*Doctoral Candidate*STKS, ICAMS Bochum

molecular dynamics simulations of shape memory polymers • shape memory effect due to thermal stimulus or thermo chemical coupling made by small molecules from gaseous or liquidus environment

H. Dumlu, A. Marquardt, E. Mahmoudinezhad Zirdehi, F. Varnik et al. *A mechanical analysis of chemically stimulated linear shape memory polymer actuation*, Materials, **14**, 481, (2021)

E. Mahmoudinezhad Zirdehi, H. Dumlu, G. Eggeler, F. Varnik. *On the size effect of additives in amorphous shape memory polymers*, Materials, **14**, 327, (2021)

E. Mahmoudinezhad Zirdehi. *Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study*, PhD Thesis, Ruhr Universität Bochum (2020)

E. Mahmoudinezhad Zirdehi, T. Voigtmann, F. Varnik. *Multiple character of non-monotonic size-dependence for relaxation dynamics in polymer-particle and binary mixtures*, Journal of Physics - Condensed Matter, **32**, 275104, (2020)

E. Mahmoudinezhad Zirdehi, F. Varnik. *Non-monotonic effect of additive particle size on the glass transition in polymers*, The Journal of Chemical Physics, **150**, 024903, (2019)

M. R. Hassani, E. Mahmoudinezhad Zirdehi, K. Krok, P. Schall et al. *Long-range strain correlations in 3D quiescent glass forming liquids*, Europhysics Letters, **124**, 18003, (2018)

E. Ghobadi, A. Marquardt, E. Mahmoudinezhad Zirdehi, K. Neuking et al. *The influence of water and solvent uptake on functional properties of shape-memory polymers*, International Journal of Polymer Science, Hindawi, **2018**, 7819353, (2018)

E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler, F. Varnik. *Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature*, Procedia Computer Science, Elsevier, **108**, 265-271, (2017)

*Doctoral Candidate*STKS, ICAMS Bochum

Study of colloidal suspensions in fluids

S. Mandal, S. Lang, M. Gross, M. Oettel et al. *Multiple reentrant glass transitions in confined hard-sphere glasses*, Nature Communications, Macmillan Publishers Limited, **5**, 4435, (2014)

F. Varnik, S. Mandal, V. Chikkadi, D. Denisov et al. *Correlations of plasticity in sheared glasses*, Physical Review E, **89**, 1 - 6, (2014)

S. Mandal, V. Chikkadi, B. Nienhuis, D. Raabe et al. *Single-particle fluctuations and directional correlations in driven hard-sphere glasses*, Physical Review E, The American Physical Society, **88**, 022129, (2013)

S. Mandal, M. Gross, D. Raabe, F. Varnik. *Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations*, 4^{th} International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings, AIP Publisher, New York, **1518**, 266-271, (2013)

V. Chikkadi, S. Mandal, B. Nienhuis, D. Raabe et al. *Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses *, EPL Journal, **100**, 56001, (2012)

S. Mandal, M. Gross, D. Raabe, F. Varnik. *Heterogeneous shear in hard sphere glasses*, Physical Review Letters, APS, **108**, 098301, (2012)

*Postdoctoral Researcher*SFC, RUB Bochum

A. Grünebohm, M. Marathe, R. Khachaturyan, R. Schiedung et al. *Interplay of domain structure and phase transitions: theory, experiment and functionality*, Journal of Physics: Condensed Matter, **34**, 073002, (2022)

*Master Student*MMM, ICAMS Bochum

Material modeling - FEM Marusczyk, Dr. Anika

*Doctoral Candidate*AMS, ICAMS Bochum

Density Functional Theory • Ab-initio modelling of battery materials

S. J. J. Ramakers, A. Marusczyk, M. Amsler, T. Eckl et al. *Effects of thermal, elastic, and surface properties on the stability of SiC polytypes*, Physical Review B, American Physical Society (APS),, **106**, 075201, (2022)

J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl et al. *Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations*, Journal of Materials Chemistry A, **6**, 5687-5694, (2018)

A. Marusczyk. *Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries*, PhD Thesis, Ruhr-Universität Bochum (2017)

A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz et al. *Oxygen activity and peroxide formation as charge compensation mechanisms in Li _{2}MnO_{3}*, Journal of Materials Chemistry A,

**5**, 15183-15190, (2017)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Tight-binding methods for metals and organic materials • Electron and phonon correlation in low-dimensioned systems • Non-adiabatic molecular dynamics simulations • HPC and data analysis

C. Hüter, P. Shanthraj, E. J. McEniry, R. Spatschek et al. *Multiscale modelling of hydrogen transport and segregation in polycrystalline steels*, Metals, MDPI, Basel, Switzerland, **8**, 430, (2018)

E. J. McEniry, T. Hickel, J. Neugebauer. *Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures*, Acta Materialia, Elsevier, **150**, 53-58, (2018)

E. J. McEniry, T. Hickel, J. Neugebauer. *Hydrogen behaviour at twist {110} grain boundaries in α-Fe*, Philosophical Transactions of The Royal Society A, **375**, 20160402, (2017)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

E. J. McEniry, R. Drautz, G. Madsen. *Environmental tight-binding modelling of nickel and cobalt clusters*, Journal of Physics: Condensed Matter, **25**, 115502, (2013)

E. J. McEniry, G. Madsen, J. Drain, R. Drautz. *Tight-binding simulation of transition-metal alloys*, Journal of Physics: Condensed Matter, **23**, 276004, (2011)

G. Madsen, E. J. McEniry, R. Drautz. *Optimized orthogonal tight-binding basis: Application to iron*, Physical Review B, **83**, 184119, (2011)

E. J. McEniry, Y. Wang, D. Dundas, T. N. Todorov et al. *Modelling non-adiabatic processes using correlated electron-ion dynamics*, The European Physical Journal B, **77**, 305-329, (2010)

T. N. Todorov, D. Dundas, E. J. McEniry. *Nonconservative generalized current-induced forces*, Physical Review B, **81**, 075416, (2010)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Phase-field modelling, • Lattice Boltzmann methods.

R. Schiedung, M. Tegeler, D. Medvedev, F. Varnik. *Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method*, Modelling and Simulation in Materials Science and Engineering, **28**, 065008, (2020)

D. Medvedev, F. Varnik, I. Steinbach. *Simulating mobile dendrites in a flow*, Procedia Computer Science, Elsevier, **18**, 2512-2520, (2013)

L. Zhang, E. V. Danilova, I. Steinbach, D. Medvedev et al. *Diffuse-interface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phase-field model and parabolic model with finite interface dissipation*, Acta Materialia, Elsevier Ltd., **61**, 4155–4168, (2013)

D. Medvedev. *Lattice Boltzmann model for simulation of the electric breakdown in liquids*, Procedia Computer Science, **1**, 811-818, (2010)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Nucleation and growth during solidification in transition metals • Molecular dynamics • Monte Carlo simulations

A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar et al. *Efficient parametrization of the atomic cluster expansion*, Phys. Rev. Materials, **6**, 013804, (2022)

S. Menon, Y. Lysogorskiy, J. Rogal, R. Drautz. *Automated free-energy calculation from atomistic simulations*, Phys. Rev. Materials, American Physical Society,, **5**, 103801, (2021)

Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon et al. *Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon*, npj Computational Materials, **7**, 97, (2021)

S. Menon, G. Díaz Leines, R. Drautz, J. Rogal. *Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation*, The Journal of Chemical Physics, **153**, 104508, (2020)

S. Menon, G. Díaz Leines, J. Rogal. *Pyscal: a Python module for structural analysis of atomic environments*, Journal of Open Source Software, **4**, 1824, (2019)

S. Menon. *Transition path sampling of seeded nucleation during solidification in nickel*, Master Thesis, Ruhr-Universität Bochum (2017)

*Master Student*undefined,

Fracture mechanics Monas, Dr.-Ing. Alexander

*Postdoctoral Researcher*STKS, ICAMS Bochum

Phase field modelling and simulation • Nucleation and dendritic growth • Solidification of Mg-alloys

M. Tegeler, A. Monas, O. Shchyglo, I. Steinbach et al. *Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study*, Proceedings of the 6th Decennial International Conference on Solidification Processing, (2017)

M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, A. Monas et al. *Parallel multiphase field simulations with OpenPhase*, Computer Physics Communications, **215**, 173 - 187, (2017)

A. Monas. *Phase-field simulation of morphology evolution during eutectic solidification*, PhD Thesis, Ruhr-Universität Bochum (2016)

E. Borukhovich, M. Boeff, A. Monas, M. Tegeler et al. *Full-field simulation of solidification and forming of polycrystals*, MATEC Web of Conferences, **80**, 02014, (2016)

A. Monas, P. Bloembergen, W. Dong, O. Shchyglo et al. *Simulations of the eutectic transformations in the platinum–carbon system*, International Journal of Thermophysics, **36**, 3366-3383, (2015)

A. Monas, O. Shchyglo, S. J. Kim, C. Yim et al. *Divorced eutectic solidification of Mg-Al alloys*, JOM, **67**, 1805-1811, (2015)

A. Monas, O. Shchyglo, D. Höche, M. Tegeler et al. *Dual-scale phase-field simulation of Mg-Al alloy solidification*, IOP Conference Series: Materials Science and Engineering, **84**, 012069, (2015)

M. Tegeler, A. Monas, G. Sutmann. *Massively parallel multiphase field simulations*, Proceedings of the 4^{th} International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Civil-Comp Press, (2015)

A. Monas, R. Spatschek, C. Hüter, F. Tabatabaei et al. *Phase field modeling of phase transitions stimulated by Joule heating*, Journal of Crystal Growth, Elsevier, Amsterdam, **375**, 39-48, (2013)

A. Monas. *Modeling of phase change materials for nonvolatile data storage using GPU simulations*, Master Thesis, Ruhr-Universität Bochum, Faculty of Engineering (2012)

A. Monas. *Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung*, Prakt. Met. Sonderband, Werkstoff-Informationsgesellschaft mbH, Frankfurt, **43**, 91-96, (2011)

*Doctoral Candidate*STKS, ICAMS Bochum

Fluid dynamics, • Complex systems, • Nano-Physics and Bio-Physics.

N. Moradi, F. Varnik, I. Steinbach. *Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates*, Europhysics Letters, **95**, 44003, (2011)

N. Moradi, M. Gross, F. Varnik, G. Zikos et al. *Morphologies of small droplets on patterned hydrophobic substrates*, Modelling and Simulation in Materials Science and Engineering, **19**, 45005, (2011)

F. Varnik, M. Gross, N. Moradi, G. Zikos et al. *Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations*, Journal of Physics: Condensed Matter, Journal of Physics, **23**, 184112, (2011)

M. Gross, N. Moradi, G. Zikos, F. Varnik. *Shear stress in nonideal fluid lattice Boltzmann simulations*, Physical Review E, **83**, 17701, (2011)

N. Moradi, F. Varnik, I. Steinbach. *Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study*, Europhysics Letters, **89**, 26006, (2010)

*Postdoctoral Researcher*ABM, MPIE Düsseldorf

Multiscale modelling of defects and microstructure • Mechanical properties • Metals and alloys

P. Dey, R. Nazarov, B. Dutta, M. J. Yao et al. *Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides*, Physical Review B, **95**, 104108, (2017)

R. Nazarov, T. Hickel, J. Neugebauer. *Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies*, Physical Review B, **89**, 144108, (2014)

R. Nazarov, T. Hickel, J. Neugebauer. *Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes*, Physical Review B, **85**, 144118, (2012)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Atomistic simulations • Mechanical properties of materials • DFT • Molecular dynamics

A. Neogi, R. Janisch. *Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic γ -TiAl*, Acta Materialia, **227**, 117698, (2022)

A. Neogi, H. Askari, N. Abdolrahim. *Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: an atomistic simulation study*, Journal of Nuclear Materials, **552**, 152988, (2021)

A. Neogi, R. Janisch. *Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl*, Acta Materialia, **213**, 116924, (2021)

M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, R. Janisch et al. *Influence of temperature on void collapse in single crystal nickel under hydrostatic compression*, Materials, **14**, 2369, (2021)

A. Neogi, M. Alam, A. Hartmaier, R. Janisch. *Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading*, Modelling and Simulation in Materials Science and Engineering, **28**, 065016, (2020)

*Doctoral Candidate*LWW, RUB Bochum

Creep, microstructure evolution and crack growth in precipitation hardened microstructures.

L. Agudo, P. Nörtershäuser, J. Heyer, A. Lahni et al. *High-temperature and low-stress creep anisotropy of single-crystal superalloys*, Acta Materialia, **61**, 2926-2943, (2013)

D. Peter, F. Otto, T. Depka, P. Nörtershäuser et al. *High temperature test rig for inert atmosphere miniature specimen creep testing*, Materialwissenschaft und Werkstofftechnik, **42**, 493-499, (2011)

*Doctoral Candidate*STKS, ICAMS Bochum

Thermodynamic databases

A. Obaied. *Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials*, PhD Thesis, Ruhr-Universität Bochum (2022)

U. Nwachukwu, A. Obaied, O. Horst, M. A. Ali et al. *Microstructure property classiﬁcation of Nickel-based Superalloys using Deep Learning*, Modelling and Simulation in Materials Science and Engineering, **30**, 025009, (2022)

A. Obaied, F. Tang, I. Roslyakova, M. to Baben. *‘‘2 1/2th’’ generation Calphad databases: Extrapolating heat capacities of elements and compounds to 0K*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **75**, 102352, (2021)

M. Ahmed, O. Horst, A. Obaied, I. Steinbach et al. *Automated image analysis for quantification of materials microstructure evolution*, Modelling and Simulation in Materials Science and Engineering, **29**, 055012, (2021)

S. Zomorodpoosh, B. Bocklund, A. Obaied, R. Otis et al. *Statistical approach for automated weighting of datasets: application to heat capacity data*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **71**, 101994, (2020)

A. Obaied, B. Bocklund, S. Zomorodpoosh, L. Zhang et al. *Thermodynamic re-assessment of pure chromium using modified segmented regression model*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **69**, 101762, (2020)

B. Bocklund, R. Otis, A. Egorov, A. Obaied et al. *ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg*, MRS Communications: Artificial Intelligence Research Letter, **9**, 618-627, (2019)

A. Obaied. *Application of machine learning for thermo-physical properties of transition metals*, Master Thesis, Ruhr-Universität Bochum (2018)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Density functional theory • magnetism • relativistic effects • thermoelectric materials

J. Frenzel, A. Wieczorek, I. Opahle, B. Maaß et al. *On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys*, Acta Materialia, **90**, 213-231, (2015)

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

U. Tutsch, B. Wolf, S. Wessel, L. Postulka et al. *Evidence of a field-induced Berezinskii-Kosterlitz-Thouless scenario in a two-dimensional spin-dimer system*, Nature Communications, **5**, 5169, (2014)

C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda et al. *Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material*, Physical Chemistry Chemical Physics, **16**, 19894-19899, (2014)

G. Dennler, R. Chmielowski, S. Jacob, F. Capet et al. *Are binary copper sulfides/selenides really new and promising thermoelectric materials?*, Advanced Energy Materials, **4**, 1301581, (2014)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

A. Koitzsch, T.K. Kim, U. Treske, M. Knupfer et al. *Band-dependent emergence of heavy quasiparticles in CeCoIn _{5}*, Physical Review B,

**88**, 035124, (2013)

I. Opahle, G. Madsen, R. Drautz. *High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides*, Physical Chemistry Chemical Physics, **14**, 16197–16202, (2012)

*Doctoral Candidate*LWW, RUB Bochum

Influence of grain boundary chemistry and crystallography on creep cavity formation.

F. Otto, E. Payton, J. Frenzel, G. Eggeler. *The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance*, Journal of Materials Science, **47**, 2915-2927, (2012)

F. Otto, G. B. Viswanathan, E. Payton, J. Frenzel et al. *On the effect of grain boundary segregation on creep and creep rupture*, Acta Materialia, **60**, 2982–2998, (2012)

D. Peter, F. Otto, T. Depka, P. Nörtershäuser et al. *High temperature test rig for inert atmosphere miniature specimen creep testing*, Materialwissenschaft und Werkstofftechnik, **42**, 493-499, (2011)

F. Otto, J. Frenzel, G. Eggeler. *On the evolution of microstructure in oxygen-free high conductivity copper during thermo-mechanical processing using rotary swaging*, International Journal of Materials Research, **102**, 363-370, (2011)

J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey, F. Otto et al. *Micro-shear deformation of pure copper*, Materialwissenschaft und Werkstofftechnik, **42**, 219-223, (2011)

F. Otto, J. Frenzel, G. Eggeler. *On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper*, Journal of Alloys and Compounds, **509**, 4073-4080, (2011)

F. Otto, J. Frenzel, G. Eggeler. *Strukturbildungsprozesse bei der thermomechanischen Behandlung von Kupfer durch Rundkneten*, Metall, Giesel-Verlag, Isernhagen, **62**, 612, (2008)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Coupling DFT and the CALPHAD method • Computational thermodynamics • Thermodynamic properties and phase diagrams for steels and Ni-base superalloys • Modelling of topologically close packed phases •

S. D. P. Tumminello, M. Palumbo, J. Koßmann, T. Hammerschmidt et al. *DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds*, Metals, **10**, 1142, (2020)

P. Wang, J. Koßmann, U. R. Kattner, M. Palumbo et al. *Thermodynamic assessment of the Co-Ta system*, Calphad, **64**, 205-212, (2019)

N. J. Dupin, U. R. Kattner, B. Sundman, M. Palumbo et al. *Implementation of an effective bond energy formalism in the multicomponent Calphad approach*, Journal of Research of National Institute of Standards and Technology, **123**, 123020, (2018)

D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel et al. *Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation*, Acta Materialia, **138**, 100-110, (2017)

B. Sundman, U. R. Kattner, C. Sigli, M. Stratmann et al. *The OpenCalphad thermodynamic software interface*, Computational Materials Science, **125**, 188-196, (2016)

A. A. H. Breidi, S. G. Fries, M. Palumbo, A. V. Ruban. *First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys*, Computational Materials Science, Elsevier, **117**, 45-53, (2016)

E. R. Pinatel, M. Palumbo, F. Massimino, P. Rizzi et al. *Hydrogen sorption in the LaNi _{5-x}Al_{x}-H system (0 ≤ x ≤ 1)*, Intermetallics, Elsevier,

**62**, 7-16, (2015)

B. Sundman, U. R. Kattner, M. Palumbo, S. G. Fries. *OpenCalphad - a free thermodynamic software*, Integrating Materials and Manufacturing Innovation, **4**, 1, (2015)

L. Klein, A. Zendegani, M. Palumbo, S. G. Fries et al. *First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ strengthened Co-Al-W superalloys*, Corrosion Science, **89**, 1-5, (2014)

M. Palumbo, S. G. Fries, A. Dal Corso, F. Körmann et al. *Reliability evaluation of thermophysical properties from first-principles calculations*, Journal of Physics: Condensed Matter, IOP Publishing Ltd, Bristol and Philadelphia, **26**, 335401, (2014)

M. Palumbo, S. G. Fries, A. Pasturel, D. Alfe. *Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase*, The Journal of Chemical Physics, **140**, 144502, (2014)

M. Palumbo, B. Burton, A. Costa e Silva, B. Fultz et al. *Thermodynamic modelling of crystalline unary phases*, Physica Status Solidi B, **251**, 14-32, (2014)

M. Palumbo, S. G. Fries, T. Hammerschmidt, T. Abe et al. *First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) *, Computational Materials Science, **81**, 433-445, (2014)

*Thermodynamic modelling of chromium: strong and weak magnetic coupling*, Journal of Physics: Condensed Matter, **25**, 425401, (2013)

M. Palumbo, T. Abe, S. G. Fries, A. Pasturel. *First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re*, Physical Review B, American Physical Society, **83**, 144109, (2011)

M. Palumbo, T. Abe, C. Kocer, H. Murakami et al. *Ab initio and thermodynamic study of the Cr-Re system*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, Elsevier Ltd., **34**, 495-503, (2010)

J. C. Crivello, M. Palumbo, T. Abe, J. M. Joubert. *Ab initio ternary σ -phase diagram: The Cr–Mo–Re system*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **34**, 487-494, (2010)

M. Baricco, M. Palumbo, E. Pinatel, M. Corno et al. *Thermodynamic database for hydrogen storage materials*, Advances in Science and Technology, Trans Tech Publications, Switzerland, **72**, 213-218, (2010)

G. Cacciamani, A. Dinsdale, M. Palumbo, A. Pasturel. *The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations*, Intermetallics, Elsevier Ltd., **18**, 1148-1162, (2010)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Mechanical properties of materials • Interface and surface investigation by DFT calculations

X. Pang, R. Janisch, A. Hartmaier. *Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations*, Modelling and Simulation in Materials Science and Engineering, **24**, 015007, (2016)

X. Pang, N. Ahmed, R. Janisch, A. Hartmaier. *The mechanical shear behavior of Al single crystals and grain boundaries*, Journal of Applied Physics, **112**, 023503, (2012)

X. Pang, Z.Q. Liu, S.Q. Wang, J.K. Shang. *Effects of Bi segregation on the tensile properties of Cu/Cu _{3}Sn(100) interface*, Microelectronics Reliability, Elsevier Science Ltd., UK,

**51**, 2330-5, (2011)

X. Pang, Z.Q. Liu, S.Q. Wang, J.K. Shang. *First-principles calculations of doped elements on electromigration of Bi*, The Chinese Journal of Nonferrous Metals, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China, **21**, 875, (2011)

*Doctoral Candidate*AMS, ICAMS Bochum

Electronic structure of oxides • Modelling of zinc oxide and iron oxide • Tight binding methods

**15**, 105010, (2013)

*Doctoral Candidate*LWW, RUB Bochum

Deformation and fracture mechanisms in TiAl alloys

D. Peter, F. Otto, T. Depka, P. Nörtershäuser et al. *High temperature test rig for inert atmosphere miniature specimen creep testing*, Materialwissenschaft und Werkstofftechnik, **42**, 493-499, (2011)

D. Peter, G. B. Viswanathan, A. Dlouhy, G. Eggeler. *Analysis of local microstructure after shear creep deformation of a fine grained duplex γ-TiAl alloy*, Acta Materialia, **58**, 6431-6443, (2010)

S. Brookes, H.-J. Kühn, B. Skrotzki, H. Klingelhöffer et al. *Axial–torsional thermomechanical fatigue of a near-γ TiAl-alloy*, Materials Science and Engineering: A, **527**, 3829-3839, (2010)

D. Peter, M. F. Wagner, G. Eggeler. *Microstructural characterization of lamellar features in TiAl by FIB imaging*, Advanced Engineering Materials, **12**, 447-452, (2010)

D. Peter. *Mechanische und mikrostrukturelle Untersuchungen zum ein- und zweiachsigen Kriechverhalten hoch-niobhaltiger γ-TiAl-Legierungen.*, PhD Thesis, Fakultät für Maschinenbau (2010)

D. Peter, G. B. Viswanathan, M. F. Wagner, G. Eggeler. *Grain-boundary sliding in a TiAl alloy with fine-grained duplex microstructure during 750 degrees C creep*, Materials Science and Engineering A -Structural Materials Properties Microstructure and Processing, Elsevier Science SA, PO BOX 564, 1001 Lausanne, Switzerland, **510-11**, 359-363, (2009)

D. Peter, J. Pfetzing, M.F.-X. Wagner, G. Eggeler. *Microstructural anisotropy, uniaxial and biaxial creep behavior of Ti-45Al-5Nb-0.2B-0.2C*, Materials Science and Engineering: A, **510-11**, 368-372, (2009)

S.P. Brookes, H.J. Kühn, B. Skotzki, H. Klingenhöffer et al. *Multi-axial thermo-mechanical fatigue of a near-gamma TiAl-alloy*, Advanced Materials Research, TransTech Publications LTD, Laublsrutistr. 24, CH-8717 Stafa-Zurich, Switzerland, **59**, 283-287, (2009)

D. Peter, J. Pfetzing, M. F. Wagner, C. Somsen et al. *Quantitative Characterisation and Microstructural Anisotropy of a Hot-Extruded TiAl Alloy*, Praktische Metallographie, **45**, 210-224, (2008)

D. Peter, M. F. Wagner, G. Eggeler. *Mikrostruktur und Kriechen einer stranggepressten TiAl-Legierung*, Praktische Metallographie, **40**, 317-322, (2008)

S.P. Brookes, H.J. Kühn, B. Skotzki, H. Klingenhöffer et al. *Axial-torsional thermo-mechanical fatigue of Ti-45Al-5Nb-0.2B-0.2C*, Proceedings of the Structural Aluminides for Elevated Temperatures Symposium, Minerals, Metals & Materials Soc, 184 Thorn Hill Rd, Warrendale, Pa 15086-7514 Usa, 103-109, (2008)

*Master Student*MMM, ICAMS Bochum

Micromechanical modelling for steel construction Petrova, Dr. Anastasiia

*Postdoctoral Researcher*SFC, RUB Bochum

DFT simulations • phase transitions • high pressure • ferroelectric oxides Pradhan, M.Sc. Tapaswani

*Doctoral Candidate*AMS, ICAMS Bochum

Bond order potentials, DFT

S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev et al. *Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system*, Physical Review Materials, **6**, 043604, (2022)

L. Romaner, T. Pradhan, R. Drautz, M. Mrovec. *Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals*, Acta Materialia, **217**, 117154, (2021)

S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy et al. *Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models*, Physical Review Materials, **5**, 063607, (2021)

T. Pradhan. *Comparison of various interatomic potentials for point-defect migration in transition metals*, Master Thesis, Ruhr-Universität Bochum (2017)

*Research Group Leader*IEHK, RWTH Aachen

Integrated modelling • Microstructure evolution • Damage mechanics

J. Kundin, A. Ramazani, U. Prahl, C. Haase. *Microstructure evolution of binary and multicomponent manganese steels during selective laser melting: phase-field modeling and experimental validation*, Metallurgical and Materials Transactions A, **50**, 2022-2040, (2019)

R. Darvishi Kamachali, C. Schwarze, M. Lin, M. Diehl et al. *Numerical benchmark of phase-field simulations with elastic strains: Precipitation in the presence of chemo-mechanical coupling*, Computational Materials Science, **155**, 541-553, (2018)

C. Hüter, J. Neugebauer, G. Boussinot, B. Svendsen et al. *Modelling of grain boundary dynamics using amplitude equations*, Continuum Mechanics and Thermodynamics, Springer Link, **29**, 895-911, (2017)

K. Schacht, A. H. Motaman, U. Prahl, W. Bleck. *A unified dislocation density-dependent physical-based constitutive model for cold metal forming*, Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017, **1896**, 160020, (2017)

C. Brecher, W. Bleck, J. Feldhusen, G. Hirt et al. *, Integrative Production Technology: Theory and Applications, Springer Int. Publ. Switzerland, Cham, 369-514, (2017)*

W. Bleck, C. Brecher, M. Herty, G, Hirt et al. *, Integrative Production Technology: Theory and Applications, Springer Int. Publ. Switzerland, Cham, 253-364, (2017)*

W. Song, P. Choi, G. Inden, U. Prahl et al. *On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6*, Metallurgical and Materials Transactions A, **1**, 1, (2013)

W. Song, U. Prahl, W. Bleck. *Atomic analysis on bainitic reaction in high-carbon steel 100Cr6*, 8^{th} International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11), 84-86, (2011)

W. Song, U. Prahl, W. Bleck. *Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6*, 26. Aachener Stahlkolloquium 2011, 29-35, (2011)

W. Song, U. Prahl, W. Bleck, K. Mukherjee. *Phase-field simulations of baintic phase transformation in 100Cr6*, TMS 2011 - 140th Annual Meeting and Exhibition, 417-425, (2011)

W. Song, N. Francke, U. Prahl, W. Bleck. *Modeling of bainitic phase transformation in high carbon steel*, International Conference of Advanced Steels, 2010, 115-124, (2010)

A. Saeed-Akbari, J. Imlau, U. Prahl, W. Bleck. *Derivation and variation in composition-dependent stacking fault energy maps based on subregular solution model in high-manganese steels*, Metallurgical and Materials Transactions A, **40A**, 3076-3090, (2009)

P. Suwanpinij, J. Rudnizki, U. Prahl, W. Bleck. *Investigation of the effect of deformation on gamma to alpha phase transformation kinetics in hot-rolled dual phase steel by phase field approach*, Steel Research International, **80**, 606-622, (2009)

V. Uthaisangsuk, U. Prahl, W. Bleck. *Failure modeling of multiphase steels using representative volume elements based on real microstructures*, Procedia Engineering, **1**, 171-176, (2009)

V. Uthaisangsuk, U. Prahl, W. Bleck. *Stretch-flangeability characterisation of multiphase steel using a microstructure based failure modelling*, Computational Materials Science, **45**, 617-623, (2009)

V. Uthaisangsuk, U. Prahl, W. Bleck. *Characterisation of formability behaviour of multiphase steels by micromechanical modelling*, International Journal of Fracture, **157**, 55-69, (2009)

G. J. Schmitz, U. Prahl. *Toward a virtual platform for materials processing*, JOM - Journal of the Minerals, Metals and Materials Society, **61**, 19-23, (2009)

J. Rudnizki, B. Zeislmair, U. Prahl, W. Bleck. *Gefügesimulation beim Hochtemperatur-Einsatzhärten*, HTM - Journal of Heat Treatment and Materials, **64**, 176-185, (2009)

V. Uthaisangsuk, U. Prahl, W. Bleck. *Microstructure based failure analysis of multiphase steels using damage mechanics modeling*, TMS 2009, 138^{th} Annual Meeting & Exhibition, Supplemental Proceedings, Materials Characterization, Computation and Modeling, **2**, 335-343, (2009)

*Doctoral Candidate*MMM, ICAMS Bochum

Multiscale methods • Micromechanics • Nanomechanics • Preiss, Dr. Ulrich

*Research Group Leader*STKS, ICAMS Bochum

Lithium-ion batteries • Phase-field simulations

H. R. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt. *High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes*, Modelling and Simulation in Materials Science and Engineering, **21**, 074004, (2013)

W. Beichel, U. Preiss, B. Benkmil, G. Steinfeld et al. *Temperature dependent crystal structure analyses and ion volume determinations of organic salts*, Journal of Inorganic and General Chemistry, **639**, 2153–2161, (2013)

U. Preiss, E. Borukhovich, N. Alemayehu, I. Steinbach et al. *A permeation model for the electrochemical interface *, Modelling and Simulation in Materials Science and Engineering, IOP Publishing, **21**, 074006, (2013)

U. Preiss, P. Eiden, J. Luczak, C. Jungnickel. *Modelling the influence of salts on the critical micelle concentration of ionic surfactants*, Journal of Colloid and Interface Science, **412**, 13-16, (2013)

C.-W. Cho, J. Ranke, J. Arning, J. Thöming et al. *In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions*, SAR and QSAR in Environmental Research, Taylor & Francis, **24**, 863-882, (2013)

U. Preiss, G. Steinfeld, H. Scherer, A. M. T. Erle et al. *Fluorinated weakly coordinating anions [M(hfip) _{6}]– (M = Nb, Ta): syntheses, structural characterizations and computations*, ZAAC - Journal of Inorganic and General Chemistry,

**19**, 714-721, (2013)

**21**, 074004, (2013)

C.W. Cho, C. Jungnickel, S. Stolte, U. Preiss et al. *Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials*, ChemPhysChem, **13**, 780–787, (2012)

U. Preiss, W. Beichel, A. M. T. Erle, Y. U. Paulechka et al. *Is universal, simple melting point prediction possible?*, ChemPhysChem, **12**, 2959–2972, (2011)

U. Preiss, S.P. Verevkin, T. Koslowski, I. Krossing. *Going full circle: Phase-transition thermodynamics of ionic liquids*, Chemistry - A European Journal, **17**, 6508-6517, (2011)

C.-W. Cho, U. Preiss, C. Jungnickel, S. Stolte et al. *Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution*, The Journal of Physical Chemistry B, The American Chemical Society, **115**, 6040-6050, (2011)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Ab initio simulations • Atomistic description of materials properties

D. Psiachos, T. Hammerschmidt, R. Drautz. *Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series*, Computational Materials Science, **65**, 235-238, (2012)

D. Psiachos, T. Hammerschmidt, R. Drautz. *Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials*, Acta Materialia, **59**, 4255-4263, (2011)

*Financial Officer*Coordination, ICAMS Bochum

ICAMS finances and management of EU resources

*Doctoral Candidate*LWW, RUB Bochum

Investigation of the influence of impurity related secondary phases, TiC and Ti

_{2}Ni(O

_{1/2}), on the structural fatigue of pseudoelastic NiTi shape memory alloys (SMAs) in the high cycle fatigue (HCF) range.

M. O. Rahim, J. Frenzel, M. Frotscher, J. Pfetzing-Micklich et al. *Bending rotation HCF testing of pseudoelastic Ni-Ti shape-memory alloys*, Materialwissenschaft und Werkstofftechnik, **2013**, 633-640, (2013)

M. O. Rahim, J. Frenzel, M. Frotscher, J. Pfetzing-Micklich et al. *Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys*, Acta Materialia, **61**, 3667-3686, (2013)

M. O. Rahim. *Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen*, PhD Thesis, Ruhr-Universität Bochum (2013)

*Doctoral Candidate*STKS, ICAMS Bochum

Computational sciences • Finite elements • Phase-field modelling and simulation

M. K. Rajendran. *γ − γ ′ Microstructure Evolution in Single Crystal (SX) Ni-base superalloys*, PhD Thesis, Ruhr-Universität Bochum (2018)

S. Gao, M. K. Rajendran, M. Fivel, A. Ma et al. *Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures*, Modelling and Simulation in Materials Science and Engineering, **23**, 075003, (2015)

M. K. Rajendran, O. Shchyglo, I. Steinbach. *Large scale 3-D phase-field simulation of coarsening in Ni-base superalloys*, MATEC Web of Conferences: EUROSUPERALLOYS 2014 – 2^{nd} European Symposium on Superalloys and their Applications, EDP Sciences, **14**, 11001, (2014)

*Doctoral Candidate*MMM, ICAMS Bochum

Modeling and simulation, FEM, numerical methods.

M. Ramaswamy Guru Prasad, A. Biswas, N. Vajragupta, A. Hartmaier. *Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations*, Modeling and Simulation in Materials Science and Engineering, **30**, 055007, (2022)

M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, R. Janisch et al. *Influence of temperature on void collapse in single crystal nickel under hydrostatic compression*, Materials, **14**, 2369, (2021)

S. Iseni, M. Ramaswamy Guru Prasad, A. Hartmaier, K. Holeczek et al. *Micro-, macromechanical and aeroelastic investigation of glass-fiber based, lightweight turbomachinery components*, Asme Turbo Expo 2020: Power for land, sea and air, The American Society of Mechanical Engineers, **10A Structures and Dynamics**, (2021)

M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, A. Hartmaier. *Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys*, Crystals, MDPI, Basel/Switzerland, **10**, 1147, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Kostka et al. *Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction*, Advanced Engineering Materials, Wiley Online Library, Germany, **22**, 1901416, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. *Kanapy: synthetic polycrystalline microstructure generator with geometry and texture*, Zenodo Repository, Zenodo, (2020)

M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. *Kanapy: a Python package for generating complex synthetic polycrystalline microstructures*, Journal of Open Source Software, **4**, 1732, (2019)

*Intern*STKS, ICAMS Bochum

Microstroctural Evolution Reimann, M.Sc. Denise

*Doctoral Candidate*MMM, ICAMS Bochum

Machine learning, • Damage mechanics, • Micromechanical modelling

D. Reimann, K. C. Nidadavolu, H. u. Hassan, N. Vajragupta et al. *Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations*, Frontiers in Materials, **6**, 181, (2019)

*Doctoral Candidate*MMM, ICAMS Bochum

Magnetic shape memory alloys (MSMA) • Finite element modelling • Discrete dislocation dynamics

B. Reinholz, S. Brinckmann, A. Hartmaier, B. Muntifering et al. *Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys*, Acta Materialia, **108**, 197-206, (2016)

B. Reinholz. *Discrete disclination dynamics: microstructure evolution in Ni-Mn-Ga shape-memory alloys*, PhD Thesis, Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany (2014)

B. Reinholz, S. Brinckmann. *Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue*, International Journal of Fatigue, **41**, 72-82, (2012)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Phase-field model, • Lattice Boltzmann method.

F. Varnik, A. G. Rios Nogues, M. Gross, I. Steinbach. *Simulation of viscous sintering using the lattice Boltzmann method *, Modelling and Simulation in Materials Science and Engineering, IOP Publishing Ltd., UK, **21**, 025003, (2013)

*Research Group Leader*AMS, ICAMS Bochum

Development and application of new methods for the atomistic description of phase transformations in solids • Atomistic modelling of the kinetics of diffusion and segregation behaviour of light elements in iron and steel

T. Hammerschmidt, J. Rogal, E. Bitzek, R. Drautz. *Atomic-scale modeling of superalloys*, Nickel base single crystals across length scales, Elsevier, 341-360, (2022)

S. Menon, Y. Lysogorskiy, J. Rogal, R. Drautz. *Automated free-energy calculation from atomistic simulations*, Phys. Rev. Materials, American Physical Society,, **5**, 103801, (2021)

S. Menon, G. Díaz Leines, R. Drautz, J. Rogal. *Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation*, The Journal of Chemical Physics, **153**, 104508, (2020)

X. Zhang, H. Wang, T. Hickel, J. Rogal et al. *Mechanism of collective interstitial ordering in Fe-C alloys*, Nature Materials, Springer Nature Switzerland AG, Cham (CH), **19**, 849-854, (2020)

Y. Liang, G. Díaz Leines, R. Drautz, J. Rogal. *Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni _{3}Al*, The Journal of Chemical Physics,

**152**, 224504, (2020)

J. Rogal, E. Schneider, M. Tuckerman. *Neural-network-based path collective variables for enhanced sampling of phase transformations*, Physical Review Letters, **123**, 245701, (2019)

A. Ferrari, M. F. Schröder, Y. Lysogorskiy, J. Rogal et al. *Phase transitions in titanium with an analytic bond-order potential*, Modelling and Simulation in Materials Science and Engineering, **27**, 085008, (2019)

S. Menon, G. Díaz Leines, J. Rogal. *Pyscal: a Python module for structural analysis of atomic environments*, Journal of Open Source Software, **4**, 1824, (2019)

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek et al. *Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations*, Physical Review Materials, **3**, 103605, (2019)

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek et al. *Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations*, Physical Review Materials, **3**, 103605, (2019)

S. Gao, Z. Yang, M. Grabowski, J. Rogal et al. *Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study*, Metals, **9**, 637, (2019)

A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al. *Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys*, Shape Memory and Superelasticity, **5**, 6-15, (2019)

N. Wang, T. Hammerschmidt, J. Rogal, R. Drautz. *Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion*, Physical Review B, **99**, 094402, (2019)

A. Ferrari, D. G. Sangiovanni, J. Rogal, R. Drautz. *First-principles characterization of reversible martensitic transformations*, Physical Review B, **99**, 094107, (2019)

M. Grabowski, J. Rogal, R. Drautz. *Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys*, Physical Review Materials, **2**, 123403, (2018)

G. Díaz Leines, J. Rogal. *Maximum likelihood analysis of reaction coordinates during solidification in Ni*, The Journal of Physical Chemistry B, **122**, 10934-10942, (2018)

A. Ferrari, A. Paulsen, J. Frenzel, J. Rogal et al. *Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys*, Physical Review Materials, **2**, 073609, (2018)

X. Zhang, T. Hickel, J. Rogal, J. Neugebauer. *Origin of structural modulations in ultrathin Fe films on Cu(001)*, Physical Review Letters, **118**, 236101, (2017)

T. Schablitzki, J. Rogal, R. Drautz. *A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy*, Philosophical Transactions of The Royal Society A, **375**, 20160404, (2017)

G. Díaz Leines, R. Drautz, J. Rogal. *Atomistic insight into the non-classical nucleation mechanism during solidification in Ni*, The Journal of Chemical Physics, **146**, 154702, (2017)

D. Sopu, J. Rogal, R. Drautz. *Thermodynamic and kinetic solid-liquid interface properties from transition path sampling*, The Journal of Chemical Physics, **145**, 244703, (2016)

T. Chakraborty, J. Rogal, R. Drautz. *Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys*, Physical Review B, **94**, 224104, (2016)

X. Zhang, T. Hickel, J. Rogal, J. Neugebauer. *Interplay between interstitial displacement and displacive lattice transformations*, Physical Review B, **94**, 104109, (2016)

S. Neumeier, H. U. Rehman, J. Neuner, C. Zenk et al. *Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo*, Acta Materialia, **106**, 304-312, (2016)

G. Díaz Leines, J. Rogal. *Comparison of minimum-action and steepest-descent paths in gradient systems*, Physical Review E, **93**, 022307, (2016)

J. Duncan, A. N. Harjunmaa, R. Terrell, R. Drautz et al. *Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations*, Physical Review Letters, **116**, 035701, (2016)

T. Chakraborty, J. Rogal, R. Drautz. *Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study*, Journal of Physics: Condensed Matter, **27**, 115401, (2015)

X. Zhang, T. Hickel, J. Rogal, S. Fähler et al. *Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations*, Acta Materialia, **99**, 281-289, (2015)

P. Wollgramm, H. Buck, K. Neuking, A. B. Parsa et al. *On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys*, Materials Science and Engineering A, **628**, 382-395, (2015)

S. Schuwalow, J. Rogal, R. Drautz. *Vacancy mobility and interaction with transition metal solutes in Ni*, Journal of Physics: Condensed Matter, **26**, 485014, (2014)

P. Xiao, D. Sheppard, J. Rogal, G. Henkelman. *Solid-state dimer method for calculating solid-solid phase transitions*, The Journal of Chemical Physics, **140**, 174104, (2014)

M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek et al. *Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W*, Journal of Physics: Condensed Matter, **26**, 195501, (2014)

J. Rogal, S. V. Divinski, M. Finnis, A. Glensk et al. *Perspectives on point defect thermodynamics*, Physica Status Solidi B, **251**, 97-129, (2014)

T. Schablitzki, J. Rogal, R. Drautz. *Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data*, Modelling and Simulation in Materials Science and Engineering, **21**, 075008, (2013)

Y. Du, J. Rogal, R. Drautz. *Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study*, Physical Review B, **86**, 174110, (2012)

Y. Du, L. Ismer, J. Rogal, T. Hickel et al. *First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe*, Physical Review B, **84**, 144121, (2011)

T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz. *From electrons to materials*, Physica Status Solidi B - Basic Solid State Physics, **248**, 2213, (2011)

J. Rogal, W. Lechner, J. Juraszek, B. Ensing et al. *The reweighted path ensemble*, Journal of Chemical Physics, **133**, 174109, (2010)

W. Lechner, J. Rogal, J. Juraszek, B. Ensing et al. *Nonlinear reaction coordinate analysis in the reweighted path ensemble*, Journal of Chemical Physics, **133**, 174110, (2010)

J. Rogal, P. G. Bolhuis. *On the efficiency of biased sampling of the multiple state path ensemble*, Journal of Chemical Physics, **133**, 034101, (2010)

*Research Group Leader*STKS, ICAMS Bochum

Statistical modelling and regression analysis • Data mining of materials data • Development and application of physically-based models • CALPHAD method

U. Nwachukwu, A. Obaied, O. Horst, M. A. Ali et al. *Microstructure property classiﬁcation of Nickel-based Superalloys using Deep Learning*, Modelling and Simulation in Materials Science and Engineering, **30**, 025009, (2022)

A. Obaied, F. Tang, I. Roslyakova, M. to Baben. *‘‘2 1/2th’’ generation Calphad databases: Extrapolating heat capacities of elements and compounds to 0K*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **75**, 102352, (2021)

M. Ahmed, O. Horst, A. Obaied, I. Steinbach et al. *Automated image analysis for quantification of materials microstructure evolution*, Modelling and Simulation in Materials Science and Engineering, **29**, 055012, (2021)

K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, I. Roslyakova et al. *Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys*, Modelling and Simulation in Materials Science and Engineering, **29**, 055007, (2021)

S. Zomorodpoosh, B. Bocklund, A. Obaied, R. Otis et al. *Statistical approach for automated weighting of datasets: application to heat capacity data*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **71**, 101994, (2020)

S. Zomorodpoosh, N. Volz, S. Neumeier, I. Roslyakova. *Application of change-point analysis to the selection of representative data in creep experiments*, Journal of Physics Communications, **4**, 075024, (2020)

Y. Tang, Y. Li, W. Zhao, I. Roslyakova et al. *Thermodynamic descriptions of quaternary Mg-Al-Zn-Bi system supported by experiments and their application in descriptions of solidification behavior in Bi-additional AZ casting alloys*, Journal of Magnesium and Alloys, (2020)

A. Obaied, B. Bocklund, S. Zomorodpoosh, L. Zhang et al. *Thermodynamic re-assessment of pure chromium using modified segmented regression model*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **69**, 101762, (2020)

N. H. Paulson, S. Zomorodpoosh, I. Roslyakova, M. Stan. *Comparison of statistically-based methods for automated weighting of experimental data in CALPHAD-type assessment*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **68**, 101728, (2020)

Y. Jiang, S. Zomorodpoosh, I. Roslyakova, L. Zhang. *Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K*, International Journal of Materials Research, **110**, 797-807, (2019)

B. Bocklund, R. Otis, A. Egorov, A. Obaied et al. *ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg*, MRS Communications: Artificial Intelligence Research Letter, **9**, 618-627, (2019)

D. Sergeev, B. H. Reis, M. Ziegner, I. Roslyakova et al. *Comprehensive analysis of thermodynamic properties of calcium nitrate*, J. Chem. Thermodynamics, **134**, 187-194, (2019)

A. Müller, I. Roslyakova, M. Sprenger, P. Git et al. *MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing, **27**, 024001, (2019)

Y. Jiang, S. Zomorodpoosh, I. Roslyakova, L. Zhang. *Thermodynamic re-assessment of binary Cr-Nb system down to 0 K*, CALPHAD, Elsevier Ltd., **62**, 109-118, (2018)

I. Roslyakova. *Modeling thermodynamical properties by segmented non-linear regression*, PhD Thesis, ICAMS, Ruhr-Universität Bochum (2017)

I. Roslyakova, B. Sundman, H. Dette, L. Zhang et al. *Modeling of Gibbs energies of pure elements down to 0 K using segmented regression*, CALPHAD Journal, **55**, 165-180, (2016)

*Personal Assistant*MMM, ICAMS Bochum Rozgic, Dipl.-Math. Marco

*Doctoral Candidate*AMS, ICAMS Bochum

Phase transformation kinetics, • Molecular dynamics simulations, • Convex optimization, • Mathematical programming. Rynko, M.Sc. Ramona

*Doctoral Candidate*LWW, RUB Bochum

Transmission electron microscopy • Martensitic transformation • Shape memory alloys

J. Zhang, R. Rynko, J. Frenzel, C. Somsen et al. *Ingot metallurgy and microstructural characterization of Ti–Ta alloys*, International Journal of Materials Research, **105**, 156-167, (2014)

*Doctoral Candidate*MMM, ICAMS Bochum

Hydrogen embrittlement in steels • Materials mechanics Sampath, Dr. Sankari

*Postdoctoral Researcher*MMM, ICAMS Bochum

Microscopic and macroscopic modelling • Study of the mechanical properties of complex steel

S. Sampath, R. Rementeria, X. Huang, J. D. Poplawsky et al. *The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite*, Journal of Alloys and Compounds, **673**, 289-294, (2016)

S. Sampath, R. Janisch. *Ab initio prediction of the critical thickness of a precipitate*, Journal of Physics: Condensed Matter, **25**, 355005, (2013)

S. Sampath. *Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study*, PhD Thesis, Ruhr-University Bochum (2013)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Density functional theory, molecular dynamics, interatomic potentials

D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang et al. *Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior*, Physical Review Materials, **4**, 013605, (2020)

D. G. Sangiovanni, J. Klarbring, D. Smirnova, N. V. Skripnyak et al. *Superioniclike diffusion in an elemental crystal: bcc titanium*, Physical Review Letters, **123**, 105501, (2019)

A. Ferrari, D. G. Sangiovanni, J. Rogal, R. Drautz. *First-principles characterization of reversible martensitic transformations*, Physical Review B, **99**, 094107, (2019)

D. Edström, D. G. Sangiovanni, L. Hultman, I. Petrov et al. *Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys*, Acta Materialia, **144**, 376-385, (2018)

D. G. Sangiovanni, A. B. Mei, D. Edström, L. Hultman et al. *Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands*, Physical Review B,

**97**, 035406, (2018)

Q. Zheng, A. B. Mei, M. Tuteja, D. G. Sangiovanni et al. *Phonon and electron contributions to the thermal conductivity of VN _{χ} epitaxial layers*, Physical Review Materials,

**1**, 065002, (2017)

D. Gambino, D. G. Sangiovanni, B. Alling, I. Abrikosov. *Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN*, Physical Review B, **96**, 104306, (2017)

M. Mikula, M. Truchlý, D. G. Sangiovanni, D. Plašienka et al. *Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries*, Journal of Vacuum Science & Technology A, **35**, 060602, (2017)

M. Mikula, D. G. Sangiovanni, D. Plašienka, T. Roch et al. *Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition*, Journal of Applied Physics, **121**, 155304, (2017)

D. Edström, D. G. Sangiovanni, L. Hultman, I. Petrov et al. *Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation*, Journal of Applied Physics, **121**, 025302, (2017)

*Doctoral Candidate*STKS, ICAMS Bochum

H. J. Schaar, I. Steinbach, M. Tegeler. *Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al*, Metals, **11**, 2012, (2021)

T. Kalfhaus, H. J. Schaar, F. Thaler, B. Ruttert et al. *Path to single-crystalline repair and manufacture of Ni-based superalloy using directional annealing*, Surface and Coatings Technology, **405**, 126494, (2021)

H. J. Schaar. *Simulation of solidification on the macro- and microscale in context of Ni-based superalloys*, PhD Thesis, Ruhr-Univesität Bochum (2020)

P. Hallensleben, F. Scholz, P. Thome, H. J. Schaar et al. *On crystal mosaicity in single crystal Ni-based superalloys*, Crystals, **9**, 149, (2019)

M. Markl, A. Müller, N. Ritter, M. Hofmeister et al. *Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements*, Metallurgical and Materials Transactions A, **49**, 4134-4145, (2018)

P. Hallensleben, H. J. Schaar, P. Thome, N. Jöns et al. *On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique*, Materials & Design, **128**, 98-111, (2017)

P. Schaffnit, C. Stallybrass, H. J. Schaar, I. Steinbach et al. *Phase field modeling of the phase transformation in the coarse-grained heat-affected zone of large diameter linepipes*, Mathematical Modelling of Weld Phenomena 11, Verlag der Technischen Universität Graz, Graz, **11**, 123-134, (2016)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Kinetics of the formation of complex phases in steel • Dynamic simulations

T. Schablitzki, J. Rogal, R. Drautz. *A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy*, Philosophical Transactions of The Royal Society A, **375**, 20160404, (2017)

T. Schablitzki. *Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints*, PhD Thesis, Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany (2014)

T. Schablitzki, J. Rogal, R. Drautz. *Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data*, Modelling and Simulation in Materials Science and Engineering, **21**, 075008, (2013)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Micromechanical fatigue simulation • Finite element modelling •

*Multiscale modelling of nanoindentation: from atomistic to continuum models*, Nanomechanical analysis of high performance materials, Springer Science + Business Media, Dordrecht, **203**, 285-322, (2014)

M. Sharaf, J. Lian, N. Vajragupta, S. Münstermann et al. *Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels*, Fatigue of Materials II, Springer Nature Switzerland AG, Cham (CH), 243-250, (2013)

N. Vajragupta, V. Uthaisangsuk, B. Schmaling, S. Münstermann et al. *A micromechanical damage simulation of dual phase steels using XFEM*, Computational Materials Science, **54**, 271-279, (2012)

B. Schmaling. *Determination of plastic material properties on different length scales by indentation techniques and inverse analyses*, PhD Thesis, Ruhr University of Bochum (2012)

B. Schmaling, A. Hartmaier. *Determination of plastic material properties by analysis of residual imprint geometry of indentation*, Journal of Materials Research, Cambridge University Press, Cambridge, **27**, 2167-2177, (2012)

B. Schmaling, A. Ma, A. Hartmaier. *Transformation induced plasticity modelling based on micromechanical approaches*, MMM 2010 Conference Proceedings, MMM, 532-535, (2010)

*Doctoral Candidate*STKS, ICAMS Bochum

Interaction between grain boundaries and precipitates • grain boundary motion • molecular dynamics

A. A. Schratt, I. Steinbach, V. Mohles. *Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains*, Computational Materials Science, **193**, 110384, (2021)

A. A. Schratt, V. Mohles. *Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion*, Computational Materials Science, **182**, 109774, (2020)

*Doctoral Candidate*AMS, ICAMS Bochum

Bond-order potentials • Molecular-dynamics simulations

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

S. Schreiber. *Simulation of plastic deformation in α-FeC with analytic bond-order potentials*, PhD Thesis, Ruhr-Universität Bochum (2016)

*Doctoral Candidate*AMS, ICAMS Bochum

Transition metal carbides • Transition metal nitrides • Bond-order potentials • Density-functional theory

A. Ferrari, M. F. Schröder, Y. Lysogorskiy, J. Rogal et al. *Phase transitions in titanium with an analytic bond-order potential*, Modelling and Simulation in Materials Science and Engineering, **27**, 085008, (2019)

M. F. Schröder. *Lattice dynamics in hybrid-perovskites*, Master Thesis, Ruhr-Universität Bochum (2016)

*Doctoral Candidate*HPC, RUB Bochum

Parallel Computing • Particle-based Simulation Methods

S. Schulz, G. Sutmann. *A consistent boundary method for the material point method – using image particles to reduce boundary artefacts*, Particles 2019, International Centre for Numerical Methods in Engineering (CIMNE), Barcelona, Spain, 522-533, (2020)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Strong electronic correlations and non-collinear magnetism • Ni-based superalloys

S. Neumeier, H. U. Rehman, J. Neuner, C. Zenk et al. *Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo*, Acta Materialia, **106**, 304-312, (2016)

P. Wollgramm, H. Buck, K. Neuking, A. B. Parsa et al. *On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys*, Materials Science and Engineering A, **628**, 382-395, (2015)

S. Schuwalow, J. Rogal, R. Drautz. *Vacancy mobility and interaction with transition metal solutes in Ni*, Journal of Physics: Condensed Matter, **26**, 485014, (2014)

J. Rogal, S. V. Divinski, M. Finnis, A. Glensk et al. *Perspectives on point defect thermodynamics*, Physica Status Solidi B, **251**, 97-129, (2014)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase field modelling and simulation • Aluminium alloys • Spinodal decompositon • Precipitation hardening

J. Park, R. Darvishi Kamachali, S.-D. Kim, S.-H. Kim et al. *First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy*, Scientific Reports, **9**, 3981, (2019)

R. Darvishi Kamachali, C. Schwarze, M. Lin, M. Diehl et al. *Numerical benchmark of phase-field simulations with elastic strains: Precipitation in the presence of chemo-mechanical coupling*, Computational Materials Science, **155**, 541-553, (2018)

C. Schwarze, R. Darvishi Kamachali, C. Mießen, M. Tegeler et al. *Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis*, Computational Materials Science, **147**, 204-216, (2018)

C. Schwarze. *Simulation and Investigation of Precipitation in Aluminium Alloys*, PhD Thesis, Ruhr-Universität Bochum (2017)

C. Schwarze, A. Gupta, T. Hickel, R. Darvishi Kamachali. *Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling*, Physical Review B, **95**, 174101, (2017)

R. Darvishi Kamachali, C. Schwarze. *Inverse ripening and rearrangement of precipitates under chemomechanical coupling*, Computational Materials Science, **130**, 292-296, (2017)

I. Häusler, C. Schwarze, M. U. Bilal, D. Valencia Ramirez et al. *Precipitation of T1 and θ′ phase in Al-4Cu-1Li-0.25Mn during age hardening: Microstructural investigation and phase-field simulation*, Materials, **10**, 117, (2017)

K. Cheng, L. Zhang, C. Schwarze, I. Steinbach et al. *Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering*, International Journal of Materials Research, **107**, 309-314, (2016)

C. Schwarze, R. Darvishi Kamachali, I. Steinbach. *Phase-field study of Zener drag and pinning of cylindrical particles in polycrystalline materials*, Acta Materialia, **106**, 59-65, (2016)

C. Schwarze. *Grain boundary motion of carbon nanotube reinforced aluminium*, Master Thesis, Mechanical Engineering, Ruhr-University Bochum, Germany (2013)

*Doctoral Candidate*MMM, ICAMS Bochum

Hydrogen embrittlement and diffusion • Finite element modelling

D. Guedes, S. Barrez, F. Thébault, P. Schwittek et al. *Modeling and experimental insights of sulfide stress cracking corrosion mechanism*, NACE International Corrosion 2017 Conference Proceedings, NACE International, Publications Division Houston, Texas USA, 9328, (2017)

P. Schwittek. *Micromechanical and continuum modeling of hydrogen assisted steel degradation*, PhD Thesis, Ruhr-Universität Bochum (2015)

*Master Student*MMM, ICAMS Bochum

Micromechanical modeling cutting simulation crystal plasticity Serafeim, Alexandros

*Doctoral Candidate*IEHK, RWTH Aachen Shaban, M.Sc. Ahmed

*Doctoral Candidate*MMM, ICAMS Bochum

Materials Modelling • Finite element simulation

A. Shaban, A. Ma, A. Hartmaier. *Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation*, Proceedings of 18th European Conference on Fracture (ECF18), European Structural Integrity Society (ESIS), 250-257, (2010)

*Doctoral Candidate*IEHK, RWTH Aachen

Metals failure • Fatigue crack propagation • Fracture mechanics Finite element simulation • Fatigue testing

D. Novokshanov, B. Döbereiner, M. Sharaf, S. Münstermann et al. *A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm*, Engineering Fracture Mechanics, **148**, 281-303, (2015)

N. Vajragupta, P. Wechsuwanmanee, J. Lian, M. Sharaf et al. *The modeling scheme to evaluate the influence of microstructure features on microcrack formation of DP-steel: the artificial microstructure model and its application to predict the strain hardening behavior*, Computational Materials Science, **95**, 198-213, (2014)

M. Sharaf, P. Kucharczyk, N. Vajragupta, S. Münstermann et al. *Modeling the microstructure influence on fatigue life variability in structural steels*, Computational Materials Science, **94**, 258-272, (2014)

J. Lian, M. Sharaf, P. Kucharczyk, S. Münstermann. *A complete damage model associated with localized and diffuse necking for AHSS Sheet*, Proceedings of the 6^{th} Forming Technology Forum, TU München & ETH Zürich, (2013)

N. Vajragupta, J. Lian, M. Sharaf, S. Münstermann et al. *The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity*, Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, CIMNE, Barcelona, 1458-1470, (2013)

M. Sharaf, P. Kucharczyk, A. Ma, N. Vajragupta et al. *Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method*, Proceedings of the 3^{rd} International Conference of Engineering Against Failure, University of Patras & Hellenic Metallurgical Society, (2013)

J. Lian, M. Sharaf, F. Archie, S. Münstermann. *A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets*, International Journal of Damage Mechanics, **22**, 188-218, (2013)

P. Kucharczyk, M. Sharaf, S. Münstermann. *Influence of microstructure on fatigue crack growth in structural steel*, 26. Aachener Stahlkolloquium 2011, (2011)

*Doctoral Candidate*MMM, ICAMS Bochum

-Smoothed particle hydrodynamics, • -Multiphase flow in porous media

R. Sivanesapillai, N. Falkner, A. Hartmaier, H. Steeb. *A CSF-SPH method for simulating drainage and imbibition at pore-scale resolution while tracking interfacial areas*, Advances in Water Resources, **1**, 212-234, (2016)

R. Sivanesapillai. *Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics*, PhD Thesis, Ruhr-Universität Bochum (2016)

R. Sivanesapillai, H. Steeb, A. Hartmaier. *Transition of effective hydraulic properties from low to high Reynolds number flow in porous media*, Geophysical Research Letters, John Wiley & Sons, **41**, 4920-4928, (2014)

S. Brinckmann, R. Sivanesapillai, A. Hartmaier. *On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper*, International Journal of Fatigue, **33**, 1369-1375, (2011)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Interatomic potnetials development, molecular dynamics, atomistic simulations, metals and alloys

S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev et al. *Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system*, Physical Review Materials, **6**, 043604, (2022)

S. Starikov, D. Smirnova. *Optimized interatomic potential for atomistic simulation of Zr-Nb alloy*, Computational Materials Science, **197**, 110581, (2021)

S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy et al. *Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models*, Physical Review Materials, **5**, 063607, (2021)

D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang et al. *Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior*, Physical Review Materials, **4**, 013605, (2020)

D. G. Sangiovanni, J. Klarbring, D. Smirnova, N. V. Skripnyak et al. *Superioniclike diffusion in an elemental crystal: bcc titanium*, Physical Review Letters, **123**, 105501, (2019)

D. Smirnova, S. Starikov, I. S. Gordeev . *Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations*, Computational Materials Science, **152**, 51–59, (2018)

*Doctoral Candidate*IEHK, RWTH Aachen

Microstructure evolution • Phase transformation • Materials modelling

W. Song, J. von Appen, P. Choi, R. Dronskowski et al. *Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations*, Acta Materialia, **61**, 7582-7590, (2013)

W. Song, P. Choi, G. Inden, U. Prahl et al. *On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6*, Metallurgical and Materials Transactions A, **1**, 1, (2013)

W. Song, U. Prahl, W. Bleck. *Atomic analysis on bainitic reaction in high-carbon steel 100Cr6*, 8^{th} International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11), 84-86, (2011)

W. Song, U. Prahl, W. Bleck. *Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6*, 26. Aachener Stahlkolloquium 2011, 29-35, (2011)

W. Song, U. Prahl, W. Bleck, K. Mukherjee. *Phase-field simulations of baintic phase transformation in 100Cr6*, TMS 2011 - 140th Annual Meeting and Exhibition, 417-425, (2011)

W. Song, N. Francke, U. Prahl, W. Bleck. *Modeling of bainitic phase transformation in high carbon steel*, International Conference of Advanced Steels, 2010, 115-124, (2010)

*Doctoral Candidate*MMM, ICAMS Bochum

Crystal plasticity, • Microstructure based fatigue simulation

B. J. Schaefer, X. Song, P. Sonnweber-Ribic, H. u. Hassan et al. *Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models*, Metals, MDPI, Basel, Switzerland, **9**, 368, (2019)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Molecular-dynamics simulations • Transition-path sampling, • Amorphous and composite materials

D. Sopu, J. Rogal, R. Drautz. *Thermodynamic and kinetic solid-liquid interface properties from transition path sampling*, The Journal of Chemical Physics, **145**, 244703, (2016)

*Project Leader*undefined,

Nonequilibrium pattern formation • Fracture mechanics and elasticity • Kinetics of phase transitions • Phase field modelling • Statistical physics • Numerical methods

C. Hüter, P. Shanthraj, E. J. McEniry, R. Spatschek et al. *Multiscale modelling of hydrogen transport and segregation in polycrystalline steels*, Metals, MDPI, Basel, Switzerland, **8**, 430, (2018)

D. Korbmacher, J. von Pezold, S. Brinckmann, J. Neugebauer et al. *Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale*, Metals, MDPI, Basel, Switzerland, **8**, 280, (2018)

C. Hüter, J. Neugebauer, G. Boussinot, B. Svendsen et al. *Modelling of grain boundary dynamics using amplitude equations*, Continuum Mechanics and Thermodynamics, Springer Link, **29**, 895-911, (2017)

K. Bhogireddy, C. Hüter, J. Neugebauer, O. Shchyglo et al. *From wetting to melting along grain boundaries using phase field and sharp interface methods*, Computational Materials Science, **108**, 293-300, (2015)

V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, I. Steinbach et al. *Phase-field modeling of grain-boundary premelting using obstacle potentials*, Physical Review E, The American Physical Society, **90**, 012401, (2014)

H. Emmerich, P. Virnau, G. Wilde, R. Spatschek. *Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding*, European Physical Journal Special Topics, Springer, Heidelberg, **223**, 337-346, (2014)

A. Monas, R. Spatschek, C. Hüter, F. Tabatabaei et al. *Phase field modeling of phase transitions stimulated by Joule heating*, Journal of Crystal Growth, Elsevier, Amsterdam, **375**, 39-48, (2013)

C. Hüter, G. Boussinot, E. Brener, R. Spatschek. *Solidification in syntectic and monotectic systems*, Physical Review E, **86**, 021603, (2012)

W. Guo, R. Spatschek, I. Steinbach. *An analytical study of the static state of multi-junctions in a multi-phase field model*, Physica D, **240**, 382-388, (2011)

R. Spatschek, E. A. Brener, A. Karma. *Phase field modeling of crack propagation*, Philosophical Magazine, **91**, 75-95, (2010)

R. Spatschek, A. Karma. *Amplitude equations for polycrystalline materials with interaction between composition and Stress*, Physical Review B, The American Physical Society, **81**, 214201, (2010)

N. Wang, R. Spatschek, A. Karma. *Multi-phase-field analysis of short-range forces between diffuse interfaces*, Physical Review E, **81**, 051601, (2010)

M. Fleck, E. A. Brener, R. Spatschek, B. Eidel. *Elastic and plastic effects on solid-state transformations: a phase-field study*, International Journal of Materials Research, **101**, 462-466, (2010)

K. Kassner, R. Spatschek, C. Gugenberger. *Phase-field modeling of surface diffusion*, International Journal of Materials Research, **101**, 456-461, (2010)

M. Stiemer, A. Groß-Wöhrmann, S. Gladkov, B. Svendsen et al. *Efficient and reliable finite element techniques for phase field models*, International Journal of Materials Research, **101**, 498-502, (2010)

M. Fleck, C. Hüter, D. Pilipenko, R. Spatschek et al. *Pattern formation during diffusion limited transformations in solids*, Philosophical Magazine, **90**, 265-286, (2010)

R. Spatschek, C. Gugenberger, E. A. Brener. *Effective elastic moduli in solids with high density of cracks*, Physical Review B, The American Physical Society, **80**, 144106, 1-8, (2009)

*Doctoral Candidate*AMS, ICAMS Bochum

Kinetic Monte-Carlo Simulations • Transport and phase transformations in metallic systems Stamminger, M.Sc. Andreas

*Doctoral Candidate*AMS, ICAMS Bochum

Atomistic simulations • DFT • Energy materials

A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt et al. *Fast diffusion mechanism in Li _{4}P_{2}S_{6} via a concerted process of interstitial Li ions*, RSC Advances,

**10**, 10715-10722, (2020)

A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt et al. *Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li _{6}PS_{5}X (X = Br, Cl, I)*, Chemistry of Materials,

**31**, 8673-8678, (2019)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Tight binding • DFT • Energy conversion materials/thermoelectric materials

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

R. Stern. *Thermal effects on electrical and dynamical properties of solids*, PhD Thesis, Ruhr-Universität Bochum (2017)

R. Stern, G. Madsen. *Ab initio investigation of the anomalous phonon softening in FeSi*, Physical Review B, American Physical Society, **94**, 144304, (2016)

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

R. Stern, F. Effenberger, H. Fichtner, T. Schäfer. *The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions*, Fractional Calculus and Applied Analysis, Springer Vienna, **17**, 171-190, (2014)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase field modelling of precipitations in steel • Simulation of nucleation, microstructure evolution and phase transformations

M. Stratmann. *Intergrated phase-field model with redistributation and long-range diffusion on sublattices*, PhD Thesis, Ruhr-Univesität Bochum (2020)

B. Sundman, U. R. Kattner, C. Sigli, M. Stratmann et al. *The OpenCalphad thermodynamic software interface*, Computational Materials Science, **125**, 188-196, (2016)

**9**, 673, (2016)

L. Zhang, M. Stratmann, Y. Du, B. Sundman et al. *Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation*, Acta Materialia, **88**, 156-169, (2015)

B. Sundman, M. Stratmann, L. Zhang, Y. Du. *Computational thermodynamics and its applications in materials science*, Materials China, **34**, 15-29, (2015)

M. Stratmann. *Simulation of vanadium carbides in microalloyed steel*, Master Thesis, Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation (2013)

R. Fechner, M. Stratmann, R. Gößling, N. Sverdlova. *The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus)*, Journal of Anatomy, **222**, 305 - 312, (2012)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase-field modelling • Phase transformations Subramanyam, M.Sc. Aparna Puchakayala Appaiah

*Doctoral Candidate*AMS, ICAMS Bochum

First principles study of hydrogen embrittlement in steels • Bond order potentials • Ni and Co base superalloys

N. Volz, F. Xue, C. H. Zenk, A. Bezold et al. *Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy*, Acta Materialia, **214**, 117019, (2021)

D. Naujoks, M. Schneider, S. Salomon, J. Pfetzing-Micklich et al. *Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique*, ACS Combinatorial Science, **22**, 232-247, (2020)

S. Katnagallu, L. T. Stephenson, I. Mouton, C. Freysoldt et al. *Imaging individual solute atoms at crystalline imperfections in metals*, New Journal of Physics, **21**, 123020, (2019)

A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, A. Hartmaier et al. *Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels*, Metals, **9**, 291, (2019)

J. Jenke, A. P. A. Subramanyam, M. Densow, T. Hammerschmidt et al. *Electronic structure based descriptor for characterizing local atomic environments*, Physical Review B, **98**, 144102, (2018)

M. Markl, A. Müller, N. Ritter, M. Hofmeister et al. *Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements*, Metallurgical and Materials Transactions A, **49**, 4134-4145, (2018)

A. P. A. Subramanyam. *A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron*, Master Thesis, Ruhr-Universität Bochum (2016)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase-diagram measurements and thermodynamic modelling • Phase-field simulations

Y. Du, L. Zhang, S.L. Cui, D.D. Zhao et al. *Atomic mobilities and diffusivities in Al alloys*, Science China - Technological Science, Science China Press and Springer-Verlag Berlin Heidelberg, **55**, 306-328, (2012)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Ab initio calculation and finite element modelling • Experimental investigations for mechanical properties of materials

A. M. Tahir, R. Janisch, A. Hartmaier. *Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe*, Material Science and Engineering A, **612**, 462-467, (2014)

A. M. Tahir. *Development and validation of a scale-bridging method for simulation of intergranular fracture in body-centered cubic metals*, PhD Thesis, Ruhr-Universität Bochum (2014)

A. M. Tahir, R. Janisch, A. Hartmaier. *Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites*, Modelling and Simulation in Materials Science and Engineering, **21**, 16, (2013)

*Postdoctoral Researcher*STKS, ICAMS Bochum

Parallel computing • Phase-field simulations

H. J. Schaar, I. Steinbach, M. Tegeler. *Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al*, Metals, **11**, 2012, (2021)

R. Schiedung, M. Tegeler, D. Medvedev, F. Varnik. *Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method*, Modelling and Simulation in Materials Science and Engineering, **28**, 065008, (2020)

C. Schwarze, R. Darvishi Kamachali, C. Mießen, M. Tegeler et al. *Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis*, Computational Materials Science, **147**, 204-216, (2018)

M. Tegeler. *Massively parallel multiphase field simulations*, PhD Thesis, Ruhr-Universität Bochum (2017)

M. Tegeler, A. Monas, O. Shchyglo, I. Steinbach et al. *Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study*, Proceedings of the 6th Decennial International Conference on Solidification Processing, (2017)

M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, A. Monas et al. *Parallel multiphase field simulations with OpenPhase*, Computer Physics Communications, **215**, 173 - 187, (2017)

*Full-field simulation of solidification and forming of polycrystals*, MATEC Web of Conferences, **80**, 02014, (2016)

A. Monas, O. Shchyglo, D. Höche, M. Tegeler et al. *Dual-scale phase-field simulation of Mg-Al alloy solidification*, IOP Conference Series: Materials Science and Engineering, **84**, 012069, (2015)

M. Tegeler, A. Monas, G. Sutmann. *Massively parallel multiphase field simulations*, Proceedings of the 4^{th} International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Civil-Comp Press, (2015)

*Postdoctoral Researcher*HPC, RUB Bochum

Parallelization of applications related to materials science

C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann. *Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP*, International Journal of High Performance Computing Applications, **33**, 227-241, (2019)

*BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

H. Ganesan, C. Teijeiro Barjas, G. Sutmann. *Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres*, Computational Materials Science, **155**, 439-449, (2018)

C. Teijeiro Barjas, H. Ganesan, R. Halver, W. Homberg et al. *Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study*, Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary, Civil-Comp Press, Stirlingshire, UK, Paper 24, (2017)

C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann. *Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations*, Computer Physics Communications, **204**, 64-73, (2016)

C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, R. Drautz et al. *Complexity analysis of simulations with analytic bond-order potentials*, Modelling and Simulation in Materials Science and Engineering, **24**, 025008, (2016)

C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann. *Parallel bond order potentials for materials science simulations*, Proceedings of the 4^{th} International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Civil-Comp Press, Stirlingshire, UK, (2015)

C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, J. Touriño. *Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C*, Journal of Supercomputing, Springer, Heidelberg, **65**, 1050-1062, (2013)

C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, J. Touriño. *Parallel Brownian dynamics simulations with the message-passing and PGAS programming models*, Computer Physics Communications, Elsevier B.V., **184**, 1191–1202, (2013)

*IT System Administration*IT, ICAMS Bochum

Network and server installation and maintenance, user support, CA-master. Thome, M.Sc. Pascal

*Doctoral Candidate*LWW, RUB Bochum

Martensitic phase transformations in iron based alloys, • Electron backscatter diffraction (EBSD) in an advanced scanning electron microscope (SEM) , • Relations between morphology and crystallography.

P. Hallensleben, H. J. Schaar, P. Thome, N. Jöns et al. *On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique*, Materials & Design, **128**, 98-111, (2017)

*Project Leader*ABM, MPIE Düsseldorf

Ab initio based multi-scale approaches, a.i. thermodynamics, phase diagrams, electrochemistry • Surfaces: adsorption, structure and stability • Oxidation and corrosion, oxide formation • Elastic properties, phonons • Metals and alloys

J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova et al. *Pyiron: an integrated development environment for computational materials science*, Computational Materials Science, **163**, 24-36, (2019)

*Doctoral Candidate*STKS, ICAMS Bochum

Materials science & technology • Thermo-Calc modelling

**10**, 1142, (2020)

*Research Group Leader*MMM, ICAMS Bochum

Micromechanical modeling • damage mechanics • representative volume element

J. Schmidt, A. Biswas, N. Vajragupta, A. Hartmaier. *Data-oriented description of texture-dependent anisotropic material behavior*, Modelling and Simulation in Materials Science and Engineering, IOP Publishing,, **30**, 065001, (2022)

M. Ramaswamy Guru Prasad, A. Biswas, N. Vajragupta, A. Hartmaier. *Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations*, Modeling and Simulation in Materials Science and Engineering, **30**, 055007, (2022)

S. Li, N. Vajragupta, A. Biswas, W. Tang et al. *Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel*, Scripta Materialia, Elsevier Ltd., **207**, 114306, (2022)

M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier. *Influence of crystal plasticity parameters on the strain hardening behavior of polycrystals*, Crystals, **11**, 1473, (2021)

M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, R. Janisch et al. *Influence of temperature on void collapse in single crystal nickel under hydrostatic compression*, Materials, **14**, 2369, (2021)

M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, A. Hartmaier. *Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys*, Crystals, MDPI, Basel/Switzerland, **10**, 1147, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Kostka et al. *Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction*, Advanced Engineering Materials, Wiley Online Library, Germany, **22**, 1901416, (2020)

N. Vajragupta, S. Maassen, T. Clausmeyer, D. Brands et al. *Micromechanical modeling of DP600 steel: from microstructure to the sheet metal forming process*, Procedia Manufacturing, **47**, 1540-1547, (2020)

M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier. *Robust optimization scheme for inverse method for crystal plasticity model parametrization*, Materials, Multidisciplinary Digital Publishing Institute, Basel, **13**, 735, (2020)

A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. *Kanapy: synthetic polycrystalline microstructure generator with geometry and texture*, Zenodo Repository, Zenodo, (2020)

A. Biswas, N. Vajragupta, R. Hielscher, A. Hartmaier. *Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations*, Journal of Applied Crystallography, International Union of Crystallography, **53**, 178-187, (2020)

M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. *Kanapy: a Python package for generating complex synthetic polycrystalline microstructures*, Journal of Open Source Software, **4**, 1732, (2019)

J. K. Engels, N. Vajragupta, A. Hartmaier. *Parameterization of a non-local crystal plasticity model for tempered lath martensite using nanoindentation and inverse method*, Frontiers in Materials, **6**, 247, (2019)

W. Amin, M. A. Ali, N. Vajragupta, A. Hartmaier. *Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model*, Materials, MDPI, Basel, Switzerland, **12**, 2977, (2019)

**6**, 181, (2019)

A. Biswas, M. R. G. Prasad, N. Vajragupta, H. u. Hassan et al. *Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components*, Advanced Engineering Materials, Wiley Online Library, Germany, **21**, 1900275, (2019)

**3**, 21-30, (2018)

N. Vajragupta, H. u. Hassan, A. Hartmaier. *Towards prediction of springback in deep drawing using a micromechanical modeling scheme*, Procedia Engineering, **207**, 60-65, (2017)

N. Vajragupta, S. Ahmed, M. Boeff, A. Ma et al. *Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity*, Physical Mesomechanics, **20**, 100-108, (2017)

B. Wu, N. Vajragupta, J. Lian, U. Hangen et al. *Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling*, Materials & Design, **121**, 154-166, (2017)

Y. Di, J. Lian, B. Wu, N. Vajragupta et al. *The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates*, International Journal of Fracture, **198**, 149-165, (2016)

B. L. Boyce, S. L. B. Kramer, T. R. Bosiljevac, E. Corona et al. *The second Sandia Fracture Challenge: Predictions of ductile failure under quasi-static and moderate-rate dynamic loading*, International Journal of Fracture, **198**, 5-100, (2016)

J. Lian, N. Vajragupta, S. Münstermann, W. Bleck et al. *A method to quantitatively upscale the damage initiation of dual-phase steels under various stress states from microscale to macroscale*, Computational Materials Science, **94**, 245–257, (2014)

**95**, 198-213, (2014)

M. Sharaf, P. Kucharczyk, N. Vajragupta, S. Münstermann et al. *Modeling the microstructure influence on fatigue life variability in structural steels*, Computational Materials Science, **94**, 258-272, (2014)

S. Münstermann, J. Lian, N. Vajragupta. *Evaluation of the cold formability of multiphase steels by damage mechancis approaches*, Materials Testing, **55**, 628-635, (2013)

N. Vajragupta, J. Lian, M. Sharaf, S. Münstermann et al. *The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity*, Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, CIMNE, Barcelona, 1458-1470, (2013)

J. Lian, N. Vajragupta, S. Münstermann. *Micromechanical modeling of damage and failure in dual phase steels*, Key Engineering Materials, **554-557**, 2369-2374, (2013)

M. Sharaf, P. Kucharczyk, A. Ma, N. Vajragupta et al. *Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method*, Proceedings of the 3^{rd} International Conference of Engineering Against Failure, University of Patras & Hellenic Metallurgical Society, (2013)

S. Münstermann, N. Vajragupta, B. Weisgerber, A. Kern. *A numerical study on the mechanical properties and the processing behaviour of composite high strength steels*, Materials Testing, **55**, 336-344, (2013)

N. Vajragupta, J. Lian, S. Münstermann, W. Bleck. *The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties*, MEFORM 2013: Simulation von Umformprozessen, TU Freiberg, (2013)

N. Vajragupta, V. Uthaisangsuk, B. Schmaling, S. Münstermann et al. *A micromechanical damage simulation of dual phase steels using XFEM*, Computational Materials Science, **54**, 271-279, (2012)

J. Lian, N. Vajragupta, S. Münstermann, W. Bleck. *On application of a damage plasticity model to sheet metal forming of DP steel*, Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen, 901-906, (2011)

J. Lian, N. Vajragupta, S. Münstermann. *Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion*, Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany, (2011)

*Doctoral Candidate*STKS, ICAMS Bochum

Microstructure evolution in metallic foams • Moving boundary problems and interface dynamics • Phase-field modelling • Lattice Boltzmann method

S. Vakili, I. Steinbach, F. Varnik. *Multi‑phase‑field simulation of microstructure evolution in metallic foams*, Scientific Reports, **10**, 19987, (2020)

S. Vakili, I. Steinbach, F. Varnik. *On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution*, Procedia Computer Science, **108**, 1852-1862, (2017)

*Postdoctoral Researcher*ABM, MPIE Düsseldorf

Multiscale simulations of extended defects in metals • H-embrittlement in metals • DFT calculations and atomistic simulations • Atomistic investigation of the misorientation dependence of grain boundary mobilities

D. Korbmacher, J. von Pezold, S. Brinckmann, J. Neugebauer et al. *Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale*, Metals, MDPI, Basel, Switzerland, **8**, 280, (2018)

J. von Pezold, L. Lymperakis, J. Neugebauer. *Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides*, Acta Materialia, **59**, 2969-2980, (2011)

A. Udyansky, J. von Pezold, A. Dick, J. Neugebauer. *Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions*, Physical Review B, **83**, 184112, (2011)

M. Friák, T. Hickel, F. Körmann, A. Udyansky et al. *Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability*, Steel Research International, **82**, 86-100, (2011)

J. von Pezold, A. Dick, M. Friák, J. Neugebauer. *Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti*, Physical Review B, **81**, 094203, (2010)

A. Udyansky, J. von Pezold, V. N. Bugaev, M. Friák et al. *Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation*, Physical Review B, **79**, 224112, 1-5, (2009)

*Doctoral Candidate*AMS, ICAMS Bochum

Light elements in steel

J. Wang, G. Madsen, R. Drautz. *Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study*, Modelling and simulation in materials science and engineering, **26**, 025008, (2018)

J. Wang. *Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron*, PhD Thesis, Ruhr-Universität Bochum (2016)

J. Wang, R. Janisch, G. Madsen, R. Drautz. *First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries*, Acta Materialia, **115**, 259-268, (2016)

*Doctoral Candidate*AMS, ICAMS Bochum

accelerate ab-initio thermodynamics using Hamiltonian Monte Carlo and machine-learning, • applications of DFT calculations, • simulations of diffusion beyond transition state theory, • code development for computational material science.

**4**, 013605, (2020)

N. Wang. *Atomistic modelling and simulations of magnetic transition metals*, PhD Thesis, Ruhr-Univesität Bochum (2019)

N. Wang, T. Hammerschmidt, J. Rogal, R. Drautz. *Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion*, Physical Review B, **99**, 094402, (2019)

*BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

*Postdoctoral Researcher*AMS, ICAMS Bochum

Molecular dynamics • thermal conductivity

J. Wu, Z. Wu, L. Liu, A. Hartmaier et al. *MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing*, Journal of Materials Chemistry C, The Royal Society of Chemistry, **7**, 2258-2275, (2021)

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

B. Dongre, T. Wang, G. Madsen. *Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity*, Modelling and Simulation in Materials Science and Engineering, **25**, 8, (2017)

T. Wang, J. Carrete, A. Roekeghem, N. Mingo et al. *Ab initio phonon scattering by dislocations*, Physical Review B, American Physical Society, **95**, 7, (2017)

J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem et al. *almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials*, Computer Physics Communications, **220**, 351-362, (2017)

T. Wang, C. Begau, G. Sutmann, A. Hartmaier. *Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper*, Surface and Coatings Technology, **280**, 72-80, (2015)

T. Wang. *Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings*, PhD Thesis, Ruhr-Universität Bochum (2015)

T. Wang, G. Madsen, A. Hartmaier. *Atomistic study of the influence of lattice defects on the thermal conductivity of silicon*, Modelling and Simulation in Materials Science and Engineering, **22**, 035011, (2014)

Y. Zhou, Z. Yang, T. Wang, Q. Liu et al. *Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation*, Computational Materials Science, **82**, 17-25, (2014)

*Doctoral Candidate*MMM, ICAMS Bochum

Grain boundary characterisation • Corrosion • Grain boundary engineering Wang, M.Sc. Haifeng

*Doctoral Candidate*STKS, ICAMS Bochum

Lattice-Boltzmann simulations Wang, Zhanfeng

*Doctoral Candidate*MMM, ICAMS Bochum

FEIN simulations; Machining simulation

Z. Wang, J. Zhang, A. Ma, A. Hartmaier et al. *On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation*, Materials Today Communications, Elsevier Ltd., **25**, 101314, (2020)

Z. Wang, J. Zhang, A. Ma, A. Hartmaier et al. **25**, 101314, (2020)

Z. Wang, J. Zhang, G. Li, Z. Xu et al. *Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper*, Nanomanufacturing and Metrology, Springer, **3**, 123–132, (2020)

Z. Wang, J. Zhang, Z. Xu, G. Li et al. *Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper*, Precision Engineering, **63**, 41-48, (2020)

Z. Wang, J. Zhang, G. Li, H. Zhang et al. *Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper*, Journal of Materials Processing Technology, Elsevier B. V., **276**, 116400, (2020)

Z. Wang, T. Sun, H. Zhang, G. Li et al. *The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper*, International Journal of Extreme Manufacturing, **1**, 045001, (2019)

Z. Wang, H. Zhang, Z. Li, G. Li et al. *Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper*, Wear, Elsevier, **430-431**, 100-107, (2019)

Z. Wang, J. Zhang, Z. Xu, H. u. Hassan et al. *Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper*, Journal of Manufacturing Processes, Elsevier Ltd., **38**, 187-195, (2019)

Z. Wang, J. Zhang, H. u. Hassan, J. Zhang et al. *Coupled effect of crystallographic orientation and indenter geometry on nanoindentation of single crystalline copper*, International Journal of Mechanical Sciences, **148**, 531–539, (2018)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Micro/Nano-fabrication • nano cutting mechanism • Focused ion beam • MD

D. Tian, Z. Xu, L. Liu, Z. Zhou et al. *In situ investigation of nanometric cutting of 3C-SiC using scanning electron microscope*, The International Journal of Advanced Manufacturing Technology, Springer Science and Business Media LLC,, **115**, 2299–2312, (2021)

J. Wu, Z. Xu, L. Liu, A. Hartmaier et al. *MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing*, Journal of Materials Chemistry C, Royal Society of Chemistry (RSC),, **9**, 2258–2275, (2021)

Z. Wang, J. Zhang, G. Li, Z. Xu et al. *Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper*, Nanomanufacturing and Metrology, Springer, **3**, 123–132, (2020)

Z. Wang, J. Zhang, Z. Xu, G. Li et al. *Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper*, Precision Engineering, **63**, 41-48, (2020)

Z. Xu, F. Fang, L. Liu, Z. He et al. *Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches*, The International Journal of Advanced Manufacturing Technology, Springer London, **106**, 3869–3880, (2020)

L. Liu, Z. Xu, D. Tian, A. Hartmaier et al. *MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide*, Industrial Lubrication and Tribology, **71**, 686-691, (2019)

Z. Wang, J. Zhang, Z. Xu, H. u. Hassan et al. *Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper*, Journal of Manufacturing Processes, Elsevier Ltd., **38**, 187-195, (2019)

Z. Xu, Z. He, Y. Song, X. Fu et al. *Topic Review: Application of Raman spectroscopy characterization in micro/nano-machining*, Micromechanics, MDPI, Basel, Switzerland, **2018**, 361, (2018)

X. Fu, Z. Xu, Z. He, A. Hartmaier et al. *Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing*, Nuclear Instruments and Methods in Physics Research B, Elsevier, (2018)

*Master Student*STKS, ICAMS Bochum Yardley, Jun.-Prof. Dr. Victoria

*Research Group Leader*LWW, RUB Bochum

Ferritic/martensitic steels

Creep • Scanning electron microscopy • EBSD analysis and software development

L. Morales-Rivas, V. Yardley, C. Capdevila, C. Garcia-Mateo et al. *A procedure for indirect and automatic measurement of prior austenite grain size in bainite/martensite microstructures*, Journal of Materials Science, **50**, 258-267, (2015)

V. Yardley, E. Payton. *Austenite-martensite/bainite orientation relationship: characterisation parameters and their application*, Materials Science and Technology, Maney Publishing, Leeds, **30**, 1125-1130, (2014)

J. Olbricht, A. Yawny, J. L. Pelegrina, G. Eggeler et al. *Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire*, Journal of Alloys and Compounds, **579**, 249-252, (2013)

*Postdoctoral Researcher*MMM, ICAMS Bochum

Dislocation dynamics. • Statistic dislocation theory.

X. Zeng, A. Hartmaier. *Modeling size effects on fracture toughness by dislocation dynamics*, Acta Materialia, **58**, 301-310, (2010)

D. Rupp, X. Zeng, S.M. Weygand, A. Hartmaier. *Loading rate dependence of the fracture toughness of polycrystalline tungsten in the brittle and semi-brittle regime: experiments and modelling*, Proceedings of 17^{th} European Conference on Fracture (ECF17), 667, (2008)

*Doctoral Candidate*STKS, ICAMS Bochum

Phase field models • Molecular dynamics • Monte-Carlo Simulation Ziegler, Fabio

*Apprentice*IT, ICAMS Bochum

Computer hardware • System administration Zikos, Dr. Georgios

*Postdoctoral Researcher*STKS, ICAMS Bochum

Polymer Physics • Lattice Boltzmann techniques

N. Moradi, M. Gross, F. Varnik, G. Zikos et al. *Morphologies of small droplets on patterned hydrophobic substrates*, Modelling and Simulation in Materials Science and Engineering, **19**, 45005, (2011)

P. Uhlmann, F. Varnik, P. Truman, G. Zikos et al. *Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures*, Journal of Physics: Condensed Matter, **23**, 184123, (2011)

F. Varnik, M. Gross, N. Moradi, G. Zikos et al. *Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations*, Journal of Physics: Condensed Matter, Journal of Physics, **23**, 184112, (2011)

M. Gross, N. Moradi, G. Zikos, F. Varnik. *Shear stress in nonideal fluid lattice Boltzmann simulations*, Physical Review E, **83**, 17701, (2011)

*Doctoral Candidate*EXT,

Data Driven Materials Design • Electrochemical Energy Storage • Micro-3D-Batteries • Combinatorial Materials Design • Micromechanics Zomorodpoosh, M.Sc. Setareh

*Doctoral Candidate*STKS, ICAMS Bochum

Data mining, machine learning, statistical analysis

K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, I. Roslyakova et al. *Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys*, Modelling and Simulation in Materials Science and Engineering, **29**, 055007, (2021)

S. Zomorodpoosh, B. Bocklund, A. Obaied, R. Otis et al. *Statistical approach for automated weighting of datasets: application to heat capacity data*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **71**, 101994, (2020)

S. Zomorodpoosh, N. Volz, S. Neumeier, I. Roslyakova. *Application of change-point analysis to the selection of representative data in creep experiments*, Journal of Physics Communications, **4**, 075024, (2020)

A. Obaied, B. Bocklund, S. Zomorodpoosh, L. Zhang et al. *Thermodynamic re-assessment of pure chromium using modified segmented regression model*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **69**, 101762, (2020)

N. H. Paulson, S. Zomorodpoosh, I. Roslyakova, M. Stan. *Comparison of statistically-based methods for automated weighting of experimental data in CALPHAD-type assessment*, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, **68**, 101728, (2020)

Y. Jiang, S. Zomorodpoosh, I. Roslyakova, L. Zhang. *Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K*, International Journal of Materials Research, **110**, 797-807, (2019)

Y. Jiang, S. Zomorodpoosh, I. Roslyakova, L. Zhang. *Thermodynamic re-assessment of binary Cr-Nb system down to 0 K*, CALPHAD, Elsevier Ltd., **62**, 109-118, (2018)