Publications
M. Shahmardani Firouzjah, A. Hartmaier, Constitutive modeling of cyclic plasticity at elevated temperatures for a nickel-based superalloy International Journal of Fatigue 151 106353 (2021) abstract
N. Volz, F. Xue, A. Bezold, 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 52 3931–3944 (2021) abstract
S. Starikov, D. Smirnova, Optimized interatomic potential for atomistic simulation of Zr-Nb alloy Computational Materials Science 197 110581 (2021) abstract
A. Chauniyal, G. Dehm, R. Janisch, On the role of pre-existing defects in influencing hardness in nanoscale indentations—insights from atomistic simulations Journal of Mechanics and Physics of Solids 154 104511 (2021) abstract
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) abstract
N. Volz, F. Xue, C. H. Zenk, 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) abstract
M. Ahmed, O. Horst, A. Obaied, et al. Automated image analysis for quantification of materials microstructure evolution Modelling and Simulation in Materials Science and Engineering 29 055012 (2021) abstract
A. Neogi, R. Janisch, Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl Acta Materialia 213 116924 (2021) abstract
K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, 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) abstract
P. Stoyanov, R. Merz, M. A. Stricker, et al. Achieving ultra-low friction with diamond/metal systems in extreme environments Materials 14 3791 (2021) abstract
S. Starikov, D. Smirnova, T. Pradhan, 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) abstract
Y. Lysogorskiy, C. van der Oord, A. Bochkarev, et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon npj Computational Materials 7 1-12 (2021) abstract
J.-H. Kang, J. Park, K. Song, et al. Microstructure analyses and phase-field simulation of partially divorced eutectic solidification in hypoeutectic Mg-Al alloys Journal of Magnesium and Alloys - - (2021) abstract
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) abstract
A. Ferrari, Y. Lysogorskiy, R. Drautz, Design of refractory compositionally complex alloys with optimal mechanical properties Physical Review Materials 5 063606 (2021) abstract
S. Syubaev, E. Mitsai, S. Starikov, et al. Laser-printed hemispherical silicon Mie resonators Optics Letters 46 2304-2307 (2021) abstract
M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, et al. Influence of temperature on void collapse in single crystal nickel under hydrostatic compression Materials 14 2369 (2021) abstract
S. Lu, J. Zhang, Z. Li, et al. Cutting path-dependent machinability of SiCp/Al composite under multi-step ultra-precision diamond cutting Chinese Journal of Aeronautics 34 241-252 (2021) abstract
J. Kundin, H. Farhandi, K. P. Ganesan, et al. Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites Computational Materials Science 190 110295 (2021) abstract
P. Maffettone, L. Banko, P. Cui, et al. Crystallography companion agent for high-throughput materials discovery Nature Computational Science 1 290-297 (2021) abstract
F. Musil, M. Veit, A. Goscinski, et al. Efficient implementation of atom-density representations The Journal of Chemical Physics 154 114109 (2021) abstract
M. M. Bruns, M. R. Hassani, F. Varnik, et al. Decelerated aging in metallic glasses by low temperature thermal cycling Physical Review Research 3 013234 (2021) abstract
J. Kundin, I. Steinbach, K. Abrahams, et al. Pair-exchange diffusion model for multicomponent alloys revisited Materialia 16 101047 (2021) abstract
X. Zhang, B. Mao, L. Mushongera, et al. Laser powder bed fusion of titanium aluminides: An investigation on site-specific microstructure evolution mechanism Materials and Design 201 109501 (2021) abstract
J. Jenke, A. N. C. Ladines, T. Hammerschmidt, et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory Physical Review Materials 5 023801 (2021) abstract
S. Iseni, M. Ramaswamy Guru Prasad, A. Hartmaier, et al. Micro-, macromechanical and aeroelastic investigation of glass-fiber based, lightweight turbomachinery components Asme Turbo Expo 2020: Power for land, sea and air 10A Structures and Dynamics (2021) abstract
L. Zhao, J. Zhang, J. Pfetzing-Micklich, et al. Depth-sensing ductile and brittle deformation in 3C-SiC under Berkovich nanoindentation Materials & Design 197 109223 (2021) abstract
T. Kalfhaus, H. J. Schaar, F. Thaler, et al. Path to single-crystalline repair and manufacture of Ni-based superalloy using directional annealing Surface and Coatings Technology 405 126494 (2021) abstract
J. Wu, Z. Wu, L. Liu, 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 7 2258-2275 (2021) abstract
H. Dumlu, A. Marquardt, E. Mahmoudinezhad Zirdehi, et al. Non-monotonic effect of additive particle size on the glass transition in polymers Materials 14 481 (2021) abstract
L. Zhao, J. Zhang, A. Hartmaier, Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting Ceramics International 47 2358-2366 (2021) abstract
E. Mahmoudinezhad Zirdehi, H. Dumlu, G. Eggeler, et al. On the size effect of additives in amorphous shape memory polymers Materials 14 327 (2021) abstract
M. A. Stricker, W. A. Curtin, Prismatic slip in Magnesium Journal of Physical Chemistry C 124 27230-27240 (2020) abstract
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
A. Azócar Guzmán, J. Jeon, A. Hartmaier, et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model Materials 13 5785 (2020) abstract
S. Zomorodpoosh, B. Bocklund, A. Obaied, 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) abstract
Per Ståhle, M. Shahmardani Firouzjah, Sharon Kao-Walter, On buckling and fracture of thin elastic-plastic foils Procedia Structural Integrity 28 2065-2071 (2020) abstract
J. Kundin, R. S. M. Almeida, H. F. M. A. Salama, et al. Phase-field simulation of abnormal anisotropic grain growth in polycrystalline ceramic fibers Computational Materials Science 185 109926 (2020) abstract
M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, et al. Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys Crystals 10 1147 (2020) abstract
A. Grünebohm, M. Marathe, Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: An ab initio study Physical Review Materials 4 114417 (2020) abstract
S. Vakili, I. Steinbach, F. Varnik, Multi‑phase‑field simulation of microstructure evolution in metallic foams Scientific Reports 10 19987 (2020) abstract
S. Starikov, I. Gordeev, Y. Lysogorskiy, et al. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems Computational Materials Science 184 109891 (2020) abstract
E. Mahmoudinezhad Zirdehi, Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study PhD Thesis Ruhr Universität Bochum abstract
A. Chauniyal, R. Janisch, Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys Materials Science and Engineering: A 796 140053 (2020) abstract
M. A. Korneva, S. Starikov, A. P. Zhilyaev, et al. Atomistic modeling of grain boundary migration in nickel Advanced Engineering Materials 22 2000115 (2020) abstract
M. A. Stricker, B. Yin, E. Mak, et al. Machine learning for metallurgy II. A neural-network potential for magnesium Physical Review Materials 4 103602 (2020) abstract
M. Grabowski, X. Zhang, O. Waseda, et al. Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism Physical Review B 102 144101 (2020) abstract
A. Neogi, M. Alam, A. Hartmaier, et al. Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading Modelling and Simulation in Materials Science and Engineering 28 065016 (2020) abstract
R. Drautz, From electrons to interatomic potentials for materials simulations Topology, Entanglement, and Strong Correlations Modeling and Simulation FORSCHUNGSZENTRUM JüLICH JüLICH 10 Chapter 3 (2020) abstract
C. Bonnekoh, J. Reiser, A. Hartmaier, et al. The brittle-to-ductile transition in cold-rolled tungsten sheets: the rate-limiting mechanism of plasticity controlling the BDT in ultrafine-grained tungsten Journal of Materials Science 55 12314–12337 (2020) abstract
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) abstract
S. Menon, G. Díaz Leines, R. Drautz, et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation The Journal of Chemical Physics 153 104508 (2020) abstract
D. Ivanova, Atomistic modelling of the interface between fcc and σ phases Master Thesis Ruhr-Universität Bochum abstract
S. Amariamir, Combining active and transfer learning for data-guided search of new materials Master Thesis Ruhr-Universität Bochum abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
S. D. P. Tumminello, M. Palumbo, J. Koßmann, et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds Metals 10 1142 (2020) abstract
M. A. Ali, I. Lopez-Galilea, W. Amin, 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) abstract
Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, et al. Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics Physical Review B 102 064107 (2020) abstract
M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, et al. Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling Advanced Engineering Materials 2000641 (2020) abstract
A. Saxena, Machine learning the formation of defect phases in aluminium alloys Master Thesis Ruhr-Universität Bochum abstract
H. M. Sajjad, H. u. Hassan, M. Kuntz, 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 13 3126 (2020) abstract
S. Zomorodpoosh, N. Volz, S. Neumeier, et al. Application of change-point analysis to the selection of representative data in creep experiments Journal of Physics Communications 4 075024 (2020) abstract
M. Ahmed, Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel Master Thesis Ruhr-Univesität Bochum abstract
R. Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer Physical Review B 102 024104 (2020) abstract
A. Obaied, B. Bocklund, S. Zomorodpoosh, et al. Thermodynamic re-assessment of pure chromium using modified segmented regression model CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 69 101762 (2020) abstract
E. van der Giessen, P. A. Schultz, N. Bertin, et al. Roadmap on multiscale materials modeling Modelling and Simulation in Materials Science and Engineering 28 043001 (2020) abstract
S. Pemma, Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation Master Thesis Ruhr Universität Bochum abstract
S. Starikov, V. Tseplyaev, Two-scale simulation of plasticity in molybdenum: combination of atomistic simulation and dislocation dynamics with non-linear mobility function Computational Materials Science 179 109585 (2020) abstract
K. Abrahams, From atomic mobilities to multi-component interdiffusion simulations in solids: model development and automated data assessment PhD Thesis Ruhr Universität Bochum abstract
L. Zhao, M. Alam, J. Zhang, et al. Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide Ceramics International 46 12470–12479 (2020) abstract
Y. Liang, G. Díaz Leines, R. Drautz, et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al The Journal of Chemical Physics 152 224504 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper Nanomanufacturing and Metrology 3 123–132 (2020) abstract
Y. Tang, Y. Li, W. Zhao, 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) abstract
M. Uddagiri, S. Hubig, J. Spee, et al. 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) abstract
M. Stratmann, Intergrated phase-field model with redistributation and long-range diffusion on sublattices PhD Thesis Ruhr-Univesität Bochum abstract
M. A. Ali, W. Amin, O. Shchyglo, et al. 45-degree rafting in Ni-based superalloys: a combined phase-field and strain gradient crystal plasticity study International Journal of Plasticity 128 102659 (2020) abstract
F. O. Okoro, Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components Master Thesis Ruhr-Universität Bochum abstract
Z. Wang, J. Zhang, Z. Xu, et al. Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper Precision Engineering 63 41-48 (2020) abstract
H. J. Schaar, Simulation of solidification on the macro- and microscale in context of Ni-based superalloys PhD Thesis Ruhr-Univesität Bochum abstract
C. L. M. Alves, J. Rezende, D. G. Senk, et al. Phase-field simulation of peritectic steels solidification with transformation-induced elastic effect Journal of Materials Research and Technology 9 3805-3816 (2020) abstract
A. Y. Zhizhchenko, P. Tonkaev, D. Gets, et al. Light-emitting nanophotonic designs enabled by ultrafast laser processing of halide perovskites Small 16 2000410 (2020) abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction Advanced Engineering Materials 22 1901416 (2020) abstract
D. Naujoks, M. Schneider, S. Salomon, 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) abstract
V. Mohles, 3-D front tracking model for interfaces with anisotropic energy Computational Materials Science 176 109534 (2020) abstract
H. F. M. A. Salama, J. Kundin, O. Shchyglo, et al. Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth Acta Materialia 188 641-651 (2020) abstract
L.-F. Zhu, F. Körmann, A. V. Ruban, 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) abstract
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) abstract
S. Starikov, M. Mrovec, R. Drautz, Study of grain boundary self-diffusion in iron with different atomistic models Acta Materialia 188 560-569 (2020) abstract
A. Hartmaier, Data-oriented constitutive modeling of plasticity in metals Materials 13 1600 (2020) abstract
R. Halver, J. H. Meinke, G. Sutmann, Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability Journal of Parallel and Distributed Computing 138 48-54 (2020) abstract
N. Vajragupta, S. Maassen, T. Clausmeyer, et al. Micromechanical modeling of DP600 steel: from microstructure to the sheet metal forming process Procedia Manufacturing 47 1540-1547 (2020) abstract
R. Halver, J. Meinke, G. Sutmann, Examining performance portability with Kokkos for an Ewald sum Coulomb solver Parallel Processing and Applied Mathematics SPRINGER INTERNATIONAL PUBLISHING 12044 35-45 (2020) abstract
N. H. Paulson, S. Zomorodpoosh, I. Roslyakova, et al. 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) abstract
P. Wang, T. Hammerschmidt, U. R. Kattner, et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system Calphad 68 101729 (2020) abstract
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
L. Banko, Y. Lysogorskiy, D. Grochla, et al. Predicting structure zone diagrams for thin film synthesis by generative machine learning Communications Materials 1 15 (2020) abstract
A. S. Everhardt, T. Denneulin, A. Grünebohm, et al. Temperature-independent giant dielectric response in transitional BaTiO3 thin films Applied Physics Reviews 7 011402 (2020) abstract
R. Hubek, M. Seleznev, I. Binkowski, et al. Intrinsic heterogeneity of shear banding: hints from diffusion and relaxation measurements of Co micro-alloyed PdNiP-based glass Journal of Applied Physics 127 115109 (2020) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions RSC Advances 10 10715-10722 (2020) abstract
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) abstract
J. Kundin, I. Steinbach, Quantum-phase-field: from the Broglie–Bohm double-solution program to doublon networks Zeitschrift für Naturforschung 75 155-170 (2020) abstract
M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier, Robust optimization scheme for inverse method for crystal plasticity model parametrization Materials 13 735 (2020) abstract
A. Biswas, N. Vajragupta, R. Hielscher, et al. Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations Journal of Applied Crystallography 53 178-187 (2020) abstract
Z. Xu, F. Fang, L. Liu, 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 106 3869–3880 (2020) abstract
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) abstract
M. U. Shoaib, Sustainable secondary packaging materials: tribology and wear Master Thesis Ruhr Universität Bochum abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Kanapy: synthetic polycrystalline microstructure generator with geometry and texture Zenodo Repository (2020) abstract
N. Kusampudi, Using machine learning and data-driven approaches to predict damage initiation in dual-phase steel Master Thesis Ruhr-Universität Bochum abstract
J. Reiser, A. Hartmaier, Elucidating the dual role of grain boundaries as dislocation sources and obstacles and its impact on toughness and brittle-to-ductile transition Scientific Reports 10 2739 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper Journal of Materials Processing Technology 276 116400 (2020) abstract
M. Šlapáková, A. Zendegani, C. Liebscher, et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Acta Materialia 183 362-376 (2020) abstract
M. A. Ali, J. V. Görler, I. Steinbach, Role of coherency loss on rafting behavior of Ni-based superalloys Computational Materials Science 171 109279 (2020) abstract
O. Mirzakhmedov, Inverse method for determining the flow curve of steels from indentation test Master Thesis Ruhr-Universität Bochum abstract
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (2020) abstract
S. E. Restrepo, M. Mrovec, A. T. Paxton, Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen International Journal of Hydrogen Energy 45 2382-2389 (2020) abstract
S. Schulz, G. Sutmann, A consistent boundary method for the material point method – using image particles to reduce boundary artefacts Particles 2019 522-533 (2020) abstract
K. P. Ganesan, Effect of grain boundary diffusion on the grain growth on ceramic matrix composites Master Thesis Ruhr-Univesität Bochum abstract
A. O. Larin, A. Nominé, E. I. Ageev, et al. Plasmonic nanosponges filled with silicon for enhanced white light emission Nanoscale 12 1013-1021 (2020) abstract
S. Mu, R. J. Olsen, B. Dutta, et al. Unfolding the complexity of phonon quasi-particle physics in disordered materials npj Computational Materials 6 4 (2020) abstract
D. Smirnova, S. Starikov, G. Díaz Leines, et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4 013605 (2020) abstract
M. Slapakova, A. Zendegani, C. Liebscher, et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Acta Materialia 183 362-376 (2020) abstract
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) abstract
N. Wang, Atomistic modelling and simulations of magnetic transition metals PhD Thesis Ruhr-Univesität Bochum abstract
Z. Wang, T. Sun, H. Zhang, 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) abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (2019) abstract
I. Lopez-Galilea, B. Ruttert, J. He, et al. Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment Additive Manufacturing 30 100874 (2019) abstract
A. Karami, Mathematical description and numerical estimation of aging behavior of high temperature PCB resins Master Thesis Ruhr-Universität Bochum abstract
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (2019) abstract
A. Ferrari, Atomistic understanding and design of Ti-Ta-based shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
J. Kundin, I. Steinbach, Comparative study of different anisotropy and potential formulations of phase-field models for dendritic solidification Computational Materials Science 170 109197 (2019) abstract
A. Ferrari, M. F. Schröder, Y. Lysogorskiy, et al. Phase transitions in titanium with an analytic bond-order potential Modelling and Simulation in Materials Science and Engineering 27 085008 (2019) abstract
S. Katnagallu, L. T. Stephenson, I. Mouton, et al. Imaging individual solute atoms at crystalline imperfections in metals New Journal of Physics 21 123020 (2019) abstract
D. Matschkal-Amberger, M. Kolb, S. Neumeier, et al. New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures Materials & Design 183 108090 (2019) abstract
R. Schiedung, Capillary driven effects in fluids and solids PhD Thesis Ruhr-Universität Bochum abstract
J. K. Engels, An inverse analysis approach for parameterization of non-local crystal plasticity modeling using sphero-conical nanoindentation PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
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) abstract
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) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X = Br, Cl, I) Chemistry of Materials 31 8673-8678 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, H. u. Hassan, et al. Micromechanical modeling of fatigue crack nucleation around non-metallic inclusions in martensitic high-strength steels Metals 9 1258 (2019) abstract
Y. Ikeda, I. Tanaka, J. Neugebauer, et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Physical Review Letters 3 113603 (2019) abstract
C. Sutton, L. M. Ghiringhelli, T. Yamamoto, et al. Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition npj Computational Materials 5 111 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations Physical Review Materials 3 103605 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations Physical Review Materials 3 103605 (2019) abstract
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) abstract
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 34 3523-3534 (2019) abstract
G. Sutmann, Multi-level load balancing for parallel particle simulations Particles 2019 80-92 (2019) abstract
D. G. Sangiovanni, J. Klarbring, D. Smirnova, et al. Superioniclike diffusion in an elemental crystal: bcc titanium Physical Review Letters 123 105501 (2019) abstract
Y. Jiang, S. Zomorodpoosh, I. Roslyakova, et al. Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K International Journal of Materials Research 110 797-807 (2019) abstract
H. Hijar, R. Halver, G. Sutmann, Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals Fluctuation and Noise Letters 18 1950011 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, A. Hartmaier, Micromechanical modelling of the influence of strain ratio on fatigue crack initiation in a martensitic steel Materials 12 2852 (2019) abstract
W. Amin, M. A. Ali, N. Vajragupta, et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model Materials 12 2977 (2019) abstract
X. Huang, R. Janisch, Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel Materials 12 2971 (2019) abstract
O. Shchyglo, G. Du, J. K. Engels, et al. Phase-field simulation of martensite microstructure in low-carbon steel Acta Materialia 175 415-425 (2019) abstract
C. Wang, M. A. Ali, S. Gao, et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys Acta Materialia 175 21-34 (2019) abstract
D. Reimann, K. C. Nidadavolu, H. u. Hassan, et al. Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations Frontiers in Materials 6 181 (2019) abstract
L. Liu, Z. Xu, D. Tian, et al. MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide Industrial Lubrication and Tribology 71 686-691 (2019) abstract
M. R. Hassani, Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study PhD Thesis Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany abstract
A. Biswas, M. R. G. Prasad, N. Vajragupta, et al. Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components Advanced Engineering Materials 21 1900275 (2019) abstract
Z. Wang, H. Zhang, Z. Li, et al. Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper Wear 430-431 100-107 (2019) abstract
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F. Falsafi, Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
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T. Katiyar, Phase-field study of mechanically driven grain growth Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
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M. B. Addis, Lattice Boltzmann studies of non-Newtonian fluids Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
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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 abstract
W. Arif, Superalloy single crystal creep deformation modelling by crystal plasticity finite element method Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
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M. Stratmann, Simulation of vanadium carbides in microalloyed steel Master Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation abstract
U. Preiss, E. Borukhovich, N. Alemayehu, et al. A permeation model for the electrochemical interface Modelling and Simulation in Materials Science and Engineering 21 074006 (2013) abstract
I. Opahle, A. Parma, E. J. McEniry, et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides New Journal of Physics 15 105010 (2013) abstract
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H. R. Hajiyani, U. Preiss, R. Drautz, et al. 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) abstract
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) abstract
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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) abstract
S. Münstermann, J. Lian, N. Vajragupta, Evaluation of the cold formability of multiphase steels by damage mechancis approaches Materials Testing 55 628-635 (2013) abstract
A. Katre, R. Drautz, G. Madsen, Modelling the lattice dynamics in SixGe1-x alloys Journal of Physics: Condensed Matter 25 365403 (2013) abstract
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C Journal of Supercomputing 65 1050-1062 (2013) abstract
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J. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (2013) abstract
J. Zhang, A. Hartmaier, Y. Wei, et al. Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations Modelling and Simulation in Materials Science and Engineering 21 16 (2013) abstract
C.-W. Cho, J. Ranke, J. Arning, 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 24 863-882 (2013) abstract
T. Krüger, M. Gross, D. Raabe, et al. Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells Soft Matter 9 9008-9015 (2013) abstract
N. Vajragupta, J. Lian, M. Sharaf, 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 1458-1470 (2013) abstract
A. Koitzsch, T.K. Kim, U. Treske, et al. Band-dependent emergence of heavy quasiparticles in CeCoIn5 Physical Review B 88 035124 (2013) abstract
I. Steinbach, Phase-field model for microstructure evolution at the mesoscopic scale Annual Review of Materials Research 43 89-107 (2013) abstract
S. Sampath, R. Janisch, Ab initio prediction of the critical thickness of a precipitate Journal of Physics: Condensed Matter 25 355005 (2013) abstract
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A. Bialon, The iron-boron system : ordered structures and point defects PhD Thesis Ruhr-Universität Bochum abstract
J. Lian, N. Vajragupta, S. Münstermann, Micromechanical modeling of damage and failure in dual phase steels Key Engineering Materials 554-557 2369-2374 (2013) abstract
M. Sharaf, P. Kucharczyk, A. Ma, et al. Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method Proceedings of the 3rd International Conference of Engineering Against Failure (2013) abstract
I. Steinbach, Why solidification? Why phase-field? JOM - The Journal of The Minerals, Metals & Materials Society (TMS) 65 1096-1102 (2013) abstract
J. Wang, J. Albina, T. Iwasaki, 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) abstract
M. Gross, I. Steinbach, D. Raabe, et al. Viscous coalescence of droplets: a lattice Boltzmann study Physics of Fluids 25 052101 (2013) abstract
S. Münstermann, N. Vajragupta, B. Weisgerber, et al. A numerical study on the mechanical properties and the processing behaviour of composite high strength steels Materials Testing 55 336-344 (2013) abstract
L. Agudo, P. Nörtershäuser, J. Heyer, et al. High-temperature and low-stress creep anisotropy of single-crystal superalloys Acta Materialia 61 2926-2943 (2013) abstract
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) abstract
D. Medvedev, F. Varnik, I. Steinbach, Simulating mobile dendrites in a flow Procedia Computer Science 18 2512-2520 (2013) abstract
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada, et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models Computer Physics Communications 184 1191–1202 (2013) abstract
U. Preiss, G. Steinfeld, H. Scherer, 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) abstract
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J. Lian, M. Sharaf, F. Archie, et al. 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) abstract
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) abstract
N. H. Siboni, D. Raabe, F. Varnik, Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles Physical Review E 87 030101 (2013) abstract
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B. Seiser, D. G. Pettifor, R. Drautz, Analytic bond-order potential expansion of recursion-based methods Physical Review B 87 094105 (2013) abstract
V. N. S. Ganisetti, Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
S. Bandaru, Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting Master Thesis Ruhr-Universität Bochum, Germany abstract
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) abstract
H. R. Hajiyani, U. Preiss, R. Drautz, et al. 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) abstract
M. Ford, Atomistic modelling of iron with magnetic analytic bond-order potentials PhD Thesis University of Oxford abstract
no title Hybrid particle-continuum methods in computational material physics 45 (2013) abstract
M. S. Schmokel, L. Bjerg, J. Overgaard, et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb3 Angewandte Chemie - International Edition 52 1503-1506 (2013) abstract
A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract
J. Drain, Development of magnetic bond-order potentials for Mn and Fe-Mn PhD Thesis University of Oxford abstract
G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam abstract
M. O. Rahim, Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen PhD Thesis Ruhr-Universität Bochum abstract
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 abstract
M. Sharaf, J. Lian, N. Vajragupta, et al. Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels Fatigue of Materials II 243-250 (2013) abstract
J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract
R. Darvishi Kamachali, Grain boundary motion in polycrystalline materials PhD Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS abstract
no title Hybrid particle-continuum methods in computational material physics 46 (2013) abstract
S. Sampath, Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study PhD Thesis Ruhr-University Bochum abstract
J. Pfetzing-Micklich, C. Somsen, A. Dlouhy, et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi Acta Materialia 61 602-616 (2013) abstract
F. Farahpour, A. Maleknejad, F. Varnik, et al. Chain deformation in translocation phenomena Soft Matter 9 2750-2759 (2013) abstract
S. Mandal, M. Gross, D. Raabe, et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations 4th International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings 1518 266-271 (2013) abstract
C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany abstract
D. G. Pettifor, B. Seiser, R. Margine, et al. Size versus electronic factors in transition metal carbide and TCP phase stability Philosophical Magazine 93 3907-3924 (2013) abstract
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
V. Chikkadi, S. Mandal, B. Nienhuis, et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses EPL Journal 100 56001 (2012) abstract
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) abstract
I. Lopez-Galilea, S. Huth, S. G. Fries, 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) abstract
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) abstract
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) abstract
M. Gross, F. Varnik, Critical dynamics of an isothermal compressible nonideal fluid Physical Review E 86 061119 (2012) abstract
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) abstract
M. Gross, F. Varnik, Spreading dynamics of nanodrops: A lattice Boltzmann study International Journal of Modern Physics C 25 7 (2012) abstract
O. Shchyglo, U. Salman, A. Finel, Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory Acta Materialia 60 6784–6792 (2012) abstract
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) abstract
R. Fechner, M. Stratmann, R. Gößling, et al. 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) abstract
N. Hatcher, G. Madsen, R. Drautz, DFT-based tight-binding modeling of iron-carbon Physical Review B 86 155115 (2012) abstract
J. Zhang, T. Sun, Y.D. Yan, et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu Journal of Applied Physics 112 073526 (2012) abstract
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) abstract
C. Hüter, G. Boussinot, E. Brener, et al. Solidification in syntectic and monotectic systems Physical Review E 86 021603 (2012) abstract
D. K. Mahajan, A. Hartmaier, Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations Physical Review E 86 021802 (2012) abstract
T. Hickel, M. Uijttewaal, A. Al-Zubi, et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys Advanced Engineering Materials 14 547-561 (2012) abstract
C. Begau, Characterization of crystal defects during molecular dynamics simulations of mechanical deformation PhD Thesis Ruhr-Universität Bochum abstract
X. Pang, N. Ahmed, R. Janisch, et al. The mechanical shear behavior of Al single crystals and grain boundaries Journal of Applied Physics 112 023503 (2012) abstract
J. Zhang, T. Sun, A. Hartmaier, et al. Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation Computational Materials Science 59 14-21 (2012) abstract
M. Schick, B. Hallstedt, A. Glensk, 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) abstract
A. Köster, A. Ma, A. Hartmaier, Atomistically informed continuum model for body centered cubic iron Actra Materialia 60 3894-3901 (2012) abstract
A. Köster, A. Ma, A. Hartmaier, Atomistically informed crystal plasticity model for body-centered cubic iron Acta Materialia 60 3894–3901 (2012) abstract
M. Gross, F. Varnik, Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method Physical Review E 85 056707 (2012) abstract
L. Bjerg, G. Madsen, B. Iversen, Ab initio calculations of intrinsic point defects in ZnSb Chemistry of Materials 24 2111−2116 (2012) abstract
U. Aydin, L. Ismer, T. Hickel, et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles Physical Review B 85 155144 (2012) abstract
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