P. Hallensleben, H. J. Schaar, P. Thome, 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) abstract

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

R. Schiedung, R. Darvishi Kamachali, I. Steinbach, et al. Multi-phase-field model for surface/phase-boundary diffusion Physical Review E 96 012801 (2017) abstract

A. Marusczyk, J. Albina, T. Hammerschmidt, et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃ Journal of Materials Chemistry A 5 15183-15190 (2017) abstract

D. Naujoks, Y. M. Eggeler, P. Hallensleben, 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) abstract

S. Tumminello, N. Del Negro, C. Carrascal, 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) abstract

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) abstract

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

I. Roslyakova, Modeling thermodynamical properties by segmented non-linear regression PhD Thesis ICAMS, Ruhr-Universität Bochum abstract

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

C. Teijeiro Barjas, H. Ganesan, R. Halver, 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 Paper 24 (2017) abstract

J. Kundin, A.Choudhary, Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations Modelling and Simulation in Materials Science and Engineering 25 055004 (2017) abstract

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) abstract

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

J. Kundin, Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters Modelling and Simulation in Materials Science and Engineering 25 045008 (2017) abstract

H. Dette, J. Gösmann, C. Greiff, et al. Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries Acta Materialia 125 145-155 (2017) abstract

Y. Buranova, V. Kulitskiy, M. Peterlechner, et al. Al₃(Sc,Zr)-based precipitates in Al–Mg alloy: effect of severe deformation Acta Materialia 124 210-224 (2017) abstract

J. V. Görler, I. Lopez-Galilea, L. Mujica, 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) abstract

A. 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) abstract

P.B. Straumal, M. Wegner, D.V. Shangina, et al. Diffusion of ⁶³Ni in the severely deformed ultrafine grained Cu-base alloys Scripta Materialia 127 141-145 (2017) abstract

B. Konkena, J. Masa, A. J. Botz, et al. Metallic NiPS₃@NiOOH core−shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction ACS Catalysis 7 229–237 (2017) abstract

I. Häusler, C. Schwarze, M. U. Bilal, 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) abstract

I. Steinbach, Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe Z. Naturforschung A 72 51–58 (2017) abstract

Y. Lin, M. Mrovec, V. Vitek, Development of bond-order potentials for bcc transition metals Solid State Phenomena 258 3-10 (2017) abstract

A. K. Vatti, An ab initio study of muscovite mica and formation energy of ions in liquid water PhD Thesis Ruhr-Universität Bochum abstract

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) abstract

I. Roslyakova, B. Sundman, H. Dette, et al. Modeling of Gibbs energies of pure elements down to 0 K using segmented regression CALPHAD Journal 55 165-180 (2016) abstract

M. Vaidya, S. Trubel, B. S. Murty, et al. Ni tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Journal of Alloys and Compounds 688 994-1001 (2016) abstract

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

P. Schaffnit, C. Stallybrass, H. J. Schaar, 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) abstract

J. Wang, Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron PhD Thesis Ruhr-Universität Bochum abstract

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) abstract

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) abstract

H. Heyn, Molecular Dynamics Simulation of nanoindentation of cc and bcc systems: Influence of hydrogen on vacancies Master Thesis Ruhr-Universität Bochum abstract

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

F. Kazemi, Effect of boron additions during dendritic solidification on the microstructure and mechanical properties Master Thesis Ruhr-Universität Bochum abstract

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

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

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

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

J. Hiebeler, K. Khlopkov, O. Shchyglo, 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) abstract

Y. Lin, M. Mrovec, V. Vitek, Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding Modelling and Simulation in Materials Science and Engineering 24 085001 (2016) abstract

A. Monas, Phase-field simulation of morphology evolution during eutectic solidification PhD Thesis Ruhr-Universität Bochum abstract

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

P.A.T. Olsson, M. Mrovec, M. Kroon, First principles characterisation of brittle transgranular fracture of titanium hydrides Acta Materialia 118 362-373 (2016) abstract

R. Sivanesapillai, N. Falkner, A. Hartmaier, et al. 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) abstract

T. Hammerschmidt, J. Koßmann, C. Zenk, 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 89-96 (2016) abstract

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

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

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

C. Zenk, S. Neumeier, M. Kolb, 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 971-980 (2016) abstract

M. U. Bilal, Growth kinetics and coherency loss from θ´ to θ in Al-Cu alloy: A phase-field study Master Thesis Ruhr-Universität Bochum abstract

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

V. Bhogireddy, Liquid metal induced grain boundary embrittlement: A multi-scale study PhD Thesis Ruhr-Universität Bochum abstract

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

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

M. R. Hassani, P. S. Engels, D. Raabe, et al. 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) abstract

C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations Computer Physics Communications 204 64-73 (2016) abstract

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

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

P. Camargos Macieira, Simulation of the microstructure evolution during hot rolling of VDM® alloy 718 Master Thesis Ruhr-Universität Bochum abstract

J. Leuthold, G. Reglitz, M. Wegner, et al. Local texture-microstructure correlation due to deformation localization in ECAP-processed nickel Materials Science and Engineering A 669 196-204 (2016) abstract

S. Abbas, Size effect in mechanical properties of multilayered material by accumulative roll bonding Master Thesis Ruhr-Universität Bochum abstract

M. F. Schröder, Lattice dynamics in hybrid-perovskites Master Thesis Ruhr-Universität Bochum abstract

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

S. Schreiber, Simulation of plastic deformation in α-FeC with analytic bond-order potentials PhD Thesis Ruhr-Universität Bochum abstract

D. Di Stefano, R. Nazarov, T. Hickel, et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe Physical Review B 93 184108 (2016) abstract

A. Puchakayala Appaiah 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 abstract

I. Binkowski, J. Horbach, S. V. Divinski, et al. Shear band relaxation in a deformed bulk metallic glass Acta Materialia 109 330-340 (2016) abstract

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

M. Boeff, Micromechanical modelling of fatigue crack initiation and growth PhD Thesis Ruhr-Universität Bochum abstract

R. Sivanesapillai, Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics PhD Thesis Ruhr-Universität Bochum abstract

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

K. Cheng, L. Zhang, C. Schwarze, 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) abstract

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

A. A. 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) abstract

M. Kanani, A. Hartmaier, R. Janisch, Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys Acta Materialia 106 208-218 (2016) abstract

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

P. L. Veluvali, Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys Master Thesis Ruhr-Universität Bochum abstract

I. Lopez-Galilea, J. Koßmann, A. Kostka, 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) abstract

E. Turchenko, Automated data proceeding and its application to creep experiments Master Thesis Ruhr-Universtität Bochum abstract

B. L. Boyce, S. L. B. Kramer, T. R. Bosiljevac, 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) abstract

M. Dakshinamurthy, Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels Master Thesis Ruhr-Universität Bochum abstract

Y. Buranova, H. Rösner, S. V. Divinski, et al. Quantitative measurements of grain boundary excess volume from HAADF-STEM micrographs Acta Materialia 106 367-373 (2016) abstract

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

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) abstract

V. Begum, Parallelization of Wolff single-cluster algorithm in 2D Ising model with MPI Master Thesis Ruhr-Universität Bochum abstract

M. Wambach, R. Stern, S. Bhattacharya, 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) abstract

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

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

A. Asaadi, Molecular dynamics simulations of nano-indentation in lamellar γ-γ' microstructures of TiAl Master Thesis Ruhr-Universität Bochum abstract

C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, et al. Complexity analysis of simulations with analytic bond-order potentials Modelling and Simulation in Materials Science and Engineering 24 025008 (2016) abstract

S. Surendralal, Automated calculations for charged point defects in magnesium oxide and iron oxides Master Thesis Ruhr-Universität Bochum abstract

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

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

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

S. Sampath, R. Rementeria, X. Huang, 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) abstract

C. Steger, Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise Master Thesis Ruhr-Universität Bochum abstract

V. Kulitskiy, S. Malopheyev, Y. Buranova, et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison Materials Science Forum 838 379-384 (2016) abstract

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

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

I. S. Golovin, V. V. Palacheva, A. I. Bazlov, et al. Diffusionless nature of D0₃ → L1₂ transition in Fe₃Ga alloys Journal of Alloys and Compounds 656 897-902 (2016) abstract

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) abstract

S. Papenkort, Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions Master Thesis ICAMS, Ruhr-Universität Bochum abstract

T. Lyu, Microstructure and micromechanical modelling of AI-Cu dissimilar material connections Master Thesis Ruhr-Universität Bochum abstract

N. Nollmann, I. Binkowski, V. Schmidt, et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses Scripta Materialia 111 119-122 (2016) abstract

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

L. Poggenpohl, Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken Master Thesis Ruhr-Universität Bochum abstract

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

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 abstract

D. C. Ma, B. Grabowski, F. Körmann, et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Acta Materialia 100 90-97 (2015) abstract

D. Yan, Micromechanically guided design of graded ultra-fine-grained dual-phase steel PhD Thesis Ruhr-Universität Bochum abstract

C. P. Race, R. Hadian, J. von Pezold, et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects Physical Review B 92 174115 (2015) abstract

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

D. Novokshanov, B. Döbereiner, M. Sharaf, 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) abstract

X. Zhang, Structural transformations in Fe-C alloys: From atomistic simulations to a microscopic understanding PhD Thesis Ruhr-Universität Bochum abstract

K. Bhogireddy, C. Hüter, J. Neugebauer, et al. From wetting to melting along grain boundaries using phase field and sharp interface methods Computational Materials Science 108 293-300 (2015) abstract

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

W. S. Ko, B. Grabowski, J. Neugebauer, Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition Physical Review B 92 134107 (2015) abstract

M. Kanani, Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys PhD Thesis Ruhr-Universität Bochum abstract

M. Naderi, M. Peterlechner, E. Schafler, et al. Kinetic, volumetric and structural effects induced by liquid Ga penetration into ultrafine grained Al Acta Materialia 99 196-205 (2015) abstract

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

S. Kenmoe, Ab initio study of the low-index non-polar zinc oxide surfaces in contact with water: From single molecules to multilayers PhD Thesis Ruhr-Universität Bochum abstract

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

D. Ma, M. Friák, J. von Pezold, et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress Acta Materialia 98 367-376 (2015) abstract

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

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

L.-F. Huang, B. Grabowski, E. McEniry, et al. Importance of coordination number and bond length in titanium revealed by electronic structure investigations Physica Status Solidi B 252 1907-1924 (2015) abstract

J. Koßmann, T. Hammerschmidt, S. Maisel, et al. Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1₂-Co₃Al Intermetallics 64 44-50 (2015) abstract

S. Gao, M. K. Rajendran, M. Fivel, 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) abstract

M. M. Golam, Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates Master Thesis Ruhr-Universität Bochum abstract

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

H. Shabbir, Multi scale simulations: Interaction between γ' precipitate and interfacial dislocation in nickel base superalloys Master Thesis Ruhr-Universität Bochum abstract

P. Vasconcelos, A. A. Gießmann, J. Dias-de-Oliveira, et al. 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) abstract

Nima H. Siboni, D. Raabe, F. Varnik, Aging in amorphous solids: A study of the first-passage time and persistence time distribution Europhysics Letters 111 48004 (2015) abstract

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

A. K. Kothapalli, RVE based characterization and homogenization of elasto plastic properties for woven thermoplastic composite materials Master Thesis Ruhr-Universität Bochum abstract

A. B. Subhedar, I. Steinbach, F. Varnik, Modeling the flow in diffuse interface methods of solidification Physical Review E 92 023303 (2015) abstract

M. Q. Jiang, G. Wilde, F. Jiang, et al. Understanding ductile-to-brittle transition of metallic glasses from shear-transformation-zone dilatation Theoretical and Applied Mechanics Letters 5 200-204 (2015) abstract

B. Wu, Y. Yan, S. Münstermann, Modelling of chip breakage in machining process with damage mechanics model Applied Mechanics and Materials 784 411-418 (2015) abstract

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

N. Winkler, M. Peterlechner, G. Wilde, Controlling crystallization, phase transformation and magnetic properties of amorphous FeNiP by annealing in nano-confinement Journal of Materials Chemistry C 3 7543-7551 (2015) abstract

C. Park, DFT+U calulations of delithiation at Σ2 tilt grain boundary in Li[Co_1/3Ni_1/3Mn_1/3]O₂ cathode material for Lithium-ion battery Master Thesis Ruhr-Universität Bochum abstract

S. Ramesh Babu, Additive manufacturing of nickel-base superalloys: A phase-field study Master Thesis Ruhr-Universität Bochum abstract

E. R. Pinatel, M. Palumbo, F. Massimino, et al. Hydrogen sorption in the LaNi_5-xAl_x-H system (0 ≤ x ≤ 1) Intermetallics 62 7-16 (2015) abstract

D. Weygand, M. Mrovec, T. Hochrainer, et al. Multiscale simulation of plasticity in bcc metals Annual Review of Materials Research 45 369-390 (2015) abstract

V. Schmidt, H. Rösner, M. Peterlechner, et al. Quantitative measurement of density in a shear band of metallic glass monitored along its propagation direction Physical Review Letters 115 035501 (2015) abstract

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

S. V. Divinski, Grain boundary diffusion in severe plastically deformed metals: State of the art and unresolved issues Diffusion Foundations 5 57-73 (2015) abstract

M. Shepelenko, L. Klinger, E. Rabkin, et al. Recovery, recrystallization and diffusion in cold-rolled Ni International Journal of Materials Research 106 554-564 (2015) abstract

D. Liu, M. Peterlechner, J. Fiebig, et al. Grain boundary diffusion and precipitates in B2 Ti−50.2 at.% Ni alloy Intermetallics 61 30-37 (2015) abstract

A. Kauws, Investigation of mechanical properties of martensite packets using inverse analysis Master Thesis Ruhr-Universität Bochum abstract

N. Rivas, Sulfidation resistance of Ni-Cr alloys exposed to simulated coal power plant atmospheres Master Thesis Ruhr-Universität Bochum abstract

A. Katre, Modelling thermal transport in nanostructured materials PhD Thesis Ruhr-Universität Bochum abstract

J. Koßmann, C. H. Zenk, I. Lopez-Galilea, 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) abstract

A. Gupta, Precipitation kinetics in binary alloys Master Thesis Ruhr-Universität Bochum abstract

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

M. Heyn, Evolution of the grain boundary microstructure on tempering of a 2.25Cr1Mo steel Master Thesis Ruhr-Universität Bochum abstract

Y.P. Mitrofanov, M. Peterlechner, I. Binkowski, et al. The impact of elastic and plastic strain on relaxation and crystallization of Pd–Ni–P-based bulk metallic glasses Acta Materialia 90 318-329 (2015) abstract

B. Grabowski, A. Glensk, T. Hickel, et al. 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) abstract

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

B. Dutta, T. Hickel, J. Neugebauer, et al. Interplay of strain and interdiffusion in Heusler alloy bilayers Physica Status Solidi RRL 9 321-325 (2015) abstract

T. Wang, Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings PhD Thesis Ruhr-Universität Bochum abstract

D. Prokoshkina, L. Klinger, A. Moros, et al. Persistence of ultrafast atomic diffusion paths in recrystallizing ultrafine grained Ni Scripta Materialia 101 91-94 (2015) abstract

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

J. Frenzel, A. Wieczorek, I. Opahle, 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) abstract

J. Buenz, K. A. Padmanabhan, G. Wilde, On the applicability of a mesoscopic interface sliding controlled model for understanding superplastic flow in bulk metallic glasses Intermetallics 60 50-57 (2015) abstract

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

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

C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Parallel bond order potentials for materials science simulations Proceedings of the 4^th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (2015) abstract

A. Lange, Ti-Ta based high-temperature shape memory alloy thin films Master Thesis Ruhr-Universität Bochum abstract

A. C. Ladines, Influence of light elements on precipitates of complex phases in steel PhD Thesis Ruhr-Universität Bochum abstract

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) abstract

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

A. Wengert, Initial stages of internal oxidation of iron base alloys in the temperature range of 600°C to 850°C Master Thesis Ruhr-Universität Bochum abstract

C. Simon, M. Peterlechner, G. Wilde, Experimental determination of the nucleation rates of undercooled micron-sized liquid droplets based on fast chip calorimetry Thermochimica Acta 603 39-45 (2015) abstract

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

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) abstract

S. Gao, M. Fivel, A. Ma, et al. 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) abstract

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 (2015) abstract

R. Chmielowski, D. Pere, C. Bera, et al. Theoretical and experimental investigations of the thermoelectric properties of Bi₂S₃ Journal of Applied Physics 117 125103 (2015) abstract

W. Kochański, M. Boeff, Z. Hashemiyan, 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) abstract

L. Sharma, Implementation and comparison of different damage criteria in the framework of crystal plasticity Master Thesis Ruhr-Universität Bochum abstract

J. Gehrmann, D. G. Pettifor, A. Kolmogorov, et al. Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems Physical Review B 91 054109 (2015) abstract

L. Zhang, M. Stratmann, Y. Du, et al. Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation Acta Materialia 88 156-169 (2015) abstract

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

S. G. Ayodele, D. Raabe, F. Varnik, Shear-flow-controlled mode selection in a nonlinear autocatalytic medium Physical Review E 91 022913 (2015) abstract

M. Ford, D. G. Pettifor, R. Drautz, Non-collinear magnetism with analytic bond-order potentials Journal of Physics: Condensed Matter 27 086002 (2015) abstract

M. Q. Jiang, G. Wilde, L. H. Dai, Origin of stress overshoot in amorphous solids Mechanics of Materials 81 72-83 (2015) abstract

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

P. Nörtershäuser, J. Frenzel, A. Ludwig, et al. The effect of cast microstructure and crystallography on rafting, dislocation plasticity and creep anisotropy of single crystal Ni-base superalloys Materials Science and Engineering A 626 305-312 (2015) abstract

U. Kaya, Development of simulation methods for characterization and modeling of tribological properties of thin metal sheets Master Thesis Ruhr-Universität Bochum abstract

L. Morales-Rivas, V. Yardley, C. Capdevila, 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) abstract

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

A. Hariri, Phase transitions in high manganese steels: Simulation and experiment Master Thesis Ruhr-Universität Bochum abstract

X. Zhang, T. Hickel, J. Rogal, 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) abstract

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

B. Sundman, M. Stratmann, L. Zhang, et al. Computational thermodynamics and its applications in materials science Materials China 34 15-29 (2015) abstract

G. Reglitz, B. Oberdorfer, N. Fleischmann, et al. Combined volumetric, energetic and microstructural defect analysis of ECAP-processed nickel Acta Materialia 103 396-406 (2015) abstract

U. V. Unije, Simulation of transport processes through asymmetric gas separation membrane Master Thesis Ruhr-Universität Bochum abstract

S. V. Divinski, G. Reglitz, I. S. Golovin, et al. Effect of heat treatment on diffusion, internal friction, microstructure and mechanical properties of ultra-fine-grained nickel severely deformed by equal-channel angular pressing Acta Materialia 82 11-21 (2015) abstract

P. Schwittek, Micromechanical and continuum modeling of hydrogen assisted steel degradation PhD Thesis Ruhr-Universität Bochum abstract

P. Wollgramm, H. Buck, K. Neuking, 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) abstract

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

B. Sundman, U. R. Kattner, M. Palumbo, et al. OpenCalphad - a free thermodynamic software Integrating Materials and Manufacturing Innovation 4 1 (2015) abstract

O. Güvenc, F. Roters, T. Hickel, et al. ICME for crashworthiness of TWIP steels: From ab initio to the crash performance JOM 67 120-128 (2015) abstract

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

F. Farahpour, M. R. Ejtehadi, F. Varnik, Polyelectrolytes polarization in nonuniform electric fields International Journal of Modern Physics C 25 1 - 9 (2014) abstract

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

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

L. Klein, A. Zendegani, M. Palumbo, 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) abstract

N. S. Gunda, Coarse grained lattice dynamics using compressive sensing Master Thesis Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany abstract

N. Vajragupta, P. Wechsuwanmanee, J. Lian, 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) abstract

M. Kanani, A. Hartmaier, R. Janisch, Interface properties in lamellar TiAl microstructures from density functional theory Intermetallics 54 154-163 (2014) abstract

A. Zendegani, Modelling the morphological instability of the oxidation front in binary alloys by phase-field Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract

J. Lian, N. Vajragupta, S. Münstermann, 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) abstract

M. Sharaf, P. Kucharczyk, N. Vajragupta, et al. Modeling the microstructure influence on fatigue life variability in structural steels Computational Materials Science 94 258-272 (2014) abstract

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

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) abstract

V. Perekrestov, A. Kornyushchenko, Y. Kosminska, et al. Formation of porous low-dimensional nickel systems during near-equilibrium condensation in ultrapure inert environment Applied Surface Science 316 155-162 (2014) abstract

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 abstract

G. Laplanche, J. Pfetzing-Micklich, G. Eggeler, Sudden stress-induced transformation events during nanoindentation of NiTi shape memory alloys Acta Materialia 78 144-160 (2014) abstract

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

H. I. Sözen, Ab initio investigation on the energetics and kinetics of defects in Fe-Al alloys Master Thesis Ruhr-Universität Bochum, ICAMS, Bochum, Germany abstract

M.Q. Jiang, G. Wilde, J.H. Chen, et al. Cryogenic-temperature-induced transition from shear to dilatational failure in metallic glasses Acta Materialia 77 248-257 (2014) abstract

J. Millán, S. Sandlöbes, A. Al-Zubi, et al. Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels Acta Materialia 76 94-105 (2014) abstract

M. Wegner, J. Leuthold, M. Peterlechner, et al. Grain boundary and triple junction diffusion in nanocrystalline copper Journal of Applied Physics 116 093514 (2014) abstract

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) abstract

G. Wilde, Physical metallurgy of nanocrystalline metals Physical Metallurgy ELSEVIER SCIENCE LTD., OXFORD 2707-2805 (2014) abstract

M.Q. Jiang, G. Wilde, C.B. Qu, et al. Wavelike fracture pattern in a metallic glass: a Kelvin-Helmholtz flow instability Philosophical Magazine Letters 94 669-677 (2014) abstract

M. U. Ilyas, Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract

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

J. Mosler, O. Shchyglo, H. Montazer Hojjat, A novel homogenization method for phase field approaches based on partial rank-one relaxation Journal of the Mechanics and Physics of Solids 68 251-266 (2014) abstract

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 14 11001 (2014) abstract

L. Govinda Sharma, Effect of martensite fraction on cooling rate and grain size Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract

R. Sivanesapillai, H. Steeb, A. Hartmaier, Transition of effective hydraulic properties from low to high Reynolds number flow in porous media Geophysical Research Letters 41 4920-4928 (2014) abstract

J. Bokeloh, G. Wilde, High-precision nucleation rate measurements for higher-melting metals Journal of Metals 66 1512-1519 (2014) abstract

T. Hickel, S. Sandlöbes, R.K.W. Marceau, et al. Impact of nanodiffusion on the stacking fault energy in high-strength steels Acta Materialia 75 147-155 (2014) abstract

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

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

H. Rösner, M. Peterlechner, C. Kübel, et al. Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy Ultramicroscopy 142 1-9 (2014) abstract

S. Cosentino, S. Knebel, S. Mirabella, et al. Light absorption in Ge nanoclusters embedded in SiO₂: comparison between magnetron sputtering and sol-gel synthesis Applied Physics A 116 233-241 (2014) abstract

V. Yardley, E. Payton, Austenite-martensite/bainite orientation relationship: characterisation parameters and their application Materials Science and Technology 30 1125-1130 (2014) abstract

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

Y. Zhang, C. Simon, T. Volkmann, et al. Nucleation transitions in an undercooled Cu₇₀Co₃₀ immiscible alloy Applied Physics Letters 105 041908 (2014) abstract

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) abstract

V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, et al. Phase-field modeling of grain-boundary premelting using obstacle potentials Physical Review E 90 012401 (2014) abstract

S. Urazhdin, V. E. Demidov, H. Ulrichs, et al. Nanomagnonic devices based on the spin transfer torque Nature Nanotechnology 9 509-513 (2014) abstract

A. Paul, T. Laurila, V. Vuorinen, et al. no title Thermodynamics, diffusion and the Kirkendall effect in solids SPRINGER INT. PUBL. SWITZERLAND, CHAM (2014) abstract

M. Palumbo, S. G. Fries, A. Dal Corso, et al. Reliability evaluation of thermophysical properties from first-principles calculations Journal of Physics: Condensed Matter 26 335401 (2014) abstract

Y. Zhang, J. Gao, H. Yasuda, et al. Particle size distribution and composition in phase-separated Cu₇₅Co₂₅ alloys under various magnetic fields Scripta Materialia 82 5-8 (2014) abstract

P. Schumacher, M. Reich, V. Mohles, et al. Correlation between supersaturation of solid solution and mechanical behaviour of two binary Al-Si-alloys Materials Science Forum: Proceedings of the Aluminium Alloys 2014 - ICAA14 794-796 508-514 (2014) abstract

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

I. Eremin, J. Knolle, R. M. Fernandes, et al. Antiferromagnetism in iron-based superconductors: selection of magnetic order and quasiparticle interference Journal Of The Physical Society Of Japan 83 061015 (2014) abstract

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

D. Prokoshkina, L. Klinger, A. Moros, et al. Effect of recrystallization on diffusion in ultrafine-grained Ni Acta Materialia 69 314-325 (2014) abstract

S. Roy, S. Prasad, S. V. Divinski, et al. Diffusion pattern in MSi₂ and M₅Si₃ silicides in group VB (M = V, Nb, Ta) and VIB (M = Mo, W) refractory metal-silicon systems Philosophical Magazine 94 1508-1528 (2014) abstract

Y. Zhang, Z. Wu, M. Wang, et al. Effect of undercooling on particle size distribution in phase separated Cu₇₅Co_25-xM_x (M = Ni, Fe) alloys with low M content Journal of Alloys and Compounds 596 55-57 (2014) abstract

A. Janghorban, J. Pfetzing-Micklich, J. Frenzel, et al. Investigation of the thin-film phase diagram of the Cr-Ni-Re system by high-throughput experimentation Advanced Engineering Materials 16 588-593 (2014) abstract

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

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

R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni₄Ti₃ precipitation Modelling and Simulation in Materials Science and Engineering 22 034003 (2014) abstract

G. Wilde, Early stages of crystal formation in glass-forming metallic alloys Glass – selected properties and crystallization DE GRUYTER, BERLIN 95-135 (2014) abstract

J. Amodeo, C. Begau, E. Bitzek, Atomistic simulations of compression tests on Ni₃Al nanocubes Materials Research Letters 2 140-145 (2014) abstract

H. Kim, S. Kim, W. Dong, et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database Modelling and Simulation in Materials Science and Engineering 22 034004 (2014) abstract

G. Laplanche, J. Pfetzing-Micklich, G. Eggeler, Orientation dependence of stress-induced martensite formation during nanoindentation in NiTi shape memory alloys Acta Materialia 68 19-31 (2014) abstract

J. Bünz, T. Brink, K. Tsuchija, et al. Low temperature heat capacity of a severely deformed metallic glass Physical Review Letters 112 135501 (2014) abstract

S. V. Madge, A. Caron, R. Gralla, et al. Novel W-based metallic glass with high hardness and wear resistance Intermetallics 47 6-10 (2014) abstract

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

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) abstract

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

M. Ford, R. Drautz, T. Hammerschmidt, et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe Modelling and Simulation in Materials Science and Engineering 22 034005 (2014) abstract

Y.P. Mitrofanov, M. Peterlechner, S. V. Divinski, et al. Impact of plastic deformation and shear band formation on the boson heat capacity peak of a bulk metallic glass Physical Review Letters 112 135901 (2014) abstract

R. Drautz, I. Steinbach, Applications of scale-bridging to computational materials design Modelling and Simulation in Materials Science and Engineering 22 030201 (2014) abstract

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

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

J. Drain, R. Drautz, D. G. Pettifor, Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin Physical Review B 89 134102 (2014) abstract

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

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

T. Katiyar, Phase-field study of mechanically driven grain growth Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract

S. Roy, S. V. Divinski, A. Paul, Reactive diffusion in the Ti-Si system and the significance of the parabolic growth constant Philosophical Magazine 94 683-699 (2014) abstract

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) abstract

S. V. Divinski, G. Reglitz, M. Peterlechner, et al. Effect of pinning by an orientation gradient on the thermal stability of ultrafine grained Ni produced by equal channel angular pressing Journal of Applied Physics 115 113503 (2014) abstract

H. Emmerich, P. Virnau, G. Wilde, et al. Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding European Physical Journal Special Topics 223 337-346 (2014) abstract

Y. Zhou, Z. Yang, T. Wang, et al. Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation Computational Materials Science 82 17-25 (2014) abstract

A. Glensk, B. Grabowski, T. Hickel, et al. 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) abstract

M. M. Franke, R. Singer, I. Steinbach, Tertiary dendritic instability in late stage solidification of Ni-based superalloys Modelling and Simulation in Materials Science and Engineering 22 025026 (2014) abstract

J. Bokeloh, G. Wilde, R. E. Rozas, et al. Nucleation barriers for the liquid-to-crystal transition in simple metals: experiment vs. simulation European Physical Journal Special Topics 223 511-526 (2014) abstract

J. Zhang, R. Rynko, J. Frenzel, et al. Ingot metallurgy and microstructural characterization of Ti–Ta alloys International Journal of Materials Research 105 156-167 (2014) abstract

M. B. Addis, Lattice Boltzmann studies of non-Newtonian fluids Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract

P. S. Engels, C. Begau, S. Gupta, 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) abstract

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

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

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

R. Stern, F. Effenberger, H. Fichtner, et al. The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions Fractional Calculus and Applied Analysis 17 171-190 (2014) abstract

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) abstract

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

J. Rogal, S. V. Divinski, M. Finnis, et al. Perspectives on point defect thermodynamics Physica Status Solidi B 251 97-129 (2014) abstract

L. Bjerg, B. B. Iversen, G. Madsen, Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn₄Sb₃ Physical Review B 89 024304 (2014) abstract

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

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

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 abstract

J. Pfetzing-Micklich, N. Wieczorek, T. Simon, et al. Direct microstructural evidence for the stress induced formation of martensite during nanoindentation of NiTi Materials Science and Engineering A - Structural Material Properties 591 33-37 (2014) abstract

J. Heyer, S. Brinckmann, J. Pfetzing-Micklich, et al. Microshear deformation of gold single crystals Acta Materialia 62 225-238 (2014) abstract

A. S. Makarov, V. A. Khonik, G. Wilde, et al. "Defect"-induced heat flow and shear modulus relaxation in a metallic glass Intermetallics 44 106-109 (2014) abstract

M. Palumbo, S. G. Fries, T. Hammerschmidt, 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) abstract

J. Olbricht, A. Yawny, J. L. Pelegrina, 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) abstract

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

A. Behler, N. Teichert, B. Dutta, et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films AIP Advances 3 122112 (2013) abstract

W. Song, J. von Appen, P. Choi, 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) abstract

M. S. Schmøkel, L. Bjerg, F. K. Larsen, et al. Comparative study of X-ray charge density data on CoSb₃ Acta. Cryst. Sect. A 69 570 (2013) abstract

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

M. Wegner, J. Leuthold, M. Peterlechner, et al. Percolating porosity in ultrafine grained copper processed by high pressure torsion Journal of Applied Physics 114 183509 (2013) abstract

T. Hammerschmidt, A. Bialon, D. G. Pettifor, et al. 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) 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

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

M. Stratmann, Simulation of vanadium carbides in microalloyed steel Master Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation abstract

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

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

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

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

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

A. Katre, R. Drautz, G. Madsen, Modelling the lattice dynamics in Si_xGe_1-x alloys Journal of Physics: Condensed Matter 25 365403 (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

J. Lian, M. Sharaf, P. Kucharczyk, et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet Proceedings of the 6^th Forming Technology Forum (2013) abstract

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

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

J. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (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

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

A. Koitzsch, T.K. Kim, U. Treske, et al. Band-dependent emergence of heavy quasiparticles in CeCoIn₅ Physical Review B 88 035124 (2013) abstract

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

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

I. Steinbach, Phase-field model for microstructure evolution at the mesoscopic scale Annual Review of Materials Research 43 89-107 (2013) abstract

J. Jadczak, L. Bryja, J. Misiewicz, et al. Charge conversion of nearly free and impurity bound magneto-trions immersed in 2D electron or hole gas with optically tunable concentration Journal of Physics Conference Series 456 012017 (2013) abstract

S. Mandal, V. Chikkadi, B. Nienhuis, et al. Single-particle fluctuations and directional correlations in driven hard-sphere glasses Physical Review E 88 022129 (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 3^rd International Conference of Engineering Against Failure (2013) abstract

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

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

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

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. Gross, I. Steinbach, D. Raabe, et al. Viscous coalescence of droplets: a lattice Boltzmann study Physics of Fluids 25 052101 (2013) abstract

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

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

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

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

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

F. Varnik, A. G. Rios Nogues, M. Gross, et al. Simulation of viscous sintering using the lattice Boltzmann method Modelling and Simulation in Materials Science and Engineering 21 025003 (2013) abstract

L. Zhang, E. V. Danilova, I. Steinbach, 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 61 4155–4168 (2013) abstract

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

B. Seiser, D. G. Pettifor, R. Drautz, Analytic bond-order potential expansion of recursion-based methods Physical Review B 87 094105 (2013) abstract

N. Vajragupta, J. Lian, S. Münstermann, et al. The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties MEFORM 2013: Simulation von Umformprozessen (2013) abstract

V. 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

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

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

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. Sampath, Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study PhD Thesis Ruhr-University Bochum abstract

S. Mandal, M. Gross, D. Raabe, et al. 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 1518 266-271 (2013) 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

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

J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract

no title Hybrid particle-continuum methods in computational material physics 46 (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

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

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

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

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

J. Drain, Development of magnetic bond-order potentials for Mn and Fe-Mn PhD Thesis University of Oxford 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

M. Ford, Atomistic modelling of iron with magnetic analytic bond-order potentials PhD Thesis University of Oxford abstract

C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany abstract

no title Hybrid particle-continuum methods in computational material physics 45 (2013) 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

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

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

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

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

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

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

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

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

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

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

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 12 1327 (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

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

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

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

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) abstract

L. Zhang, I. Steinbach, Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys Acta Materialia 60 2702-2710 (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

I. Steinbach, L. Zhang, M. Plapp, Phase-field model with finite interface dissipation Acta Materialia 60 2689-2701 (2012) abstract

S. Sandlöbes, M. Friák, S. Zäfferer, et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys Acta Materialia 60 3011-3021 (2012) abstract

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

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

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) abstract

S. Mandal, M. Gross, D. Raabe, et al. Heterogeneous shear in hard sphere glasses Physical Review Letters 108 098301 (2012) abstract

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

N. Vajragupta, V. Uthaisangsuk, B. Schmaling, et al. A micromechanical damage simulation of dual phase steels using XFEM Computational Materials Science 54 271-279 (2012) abstract

L. Zhang, Y. Du, H.H. Xu, et al. Thermodynamic description of the Mn-Si-Zn system Science China - Technological Science 55 475-483 (2012) abstract

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

J. Zhang, W. Yujie, S. Tao, et al. Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 5 (2012) abstract

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

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

Y. Du, L. Zhang, S.L. Cui, et al. Atomic mobilities and diffusivities in Al alloys Science China - Technological Science 55 306-328 (2012) abstract

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

D. Holec, M. Friák, J. Neugebauer, et al. Trends in the elastic response of binary early transition metal nitrides Physical Review B 85 064101 (2012) abstract

V. Arima, M. Iurlo, L. Zoli, et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes Nanoscale 4 813-823 (2012) abstract

J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al., Twin boundary spacing-dependent friction in nanotwinned copper Physical Review B 85 054109 (2012) abstract

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

Y. Tang, Y. Du, L. Zhang, et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy Thermochimica Acta 527 131-142 (2012) abstract

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) abstract

B. Seiser, T. Hammerschmidt, R. Drautz, et al. TCP phase stability in Ni-based superalloys Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.' (2012) abstract

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) abstract

B. Schmaling, Determination of plastic material properties on different length scales by indentation techniques and inverse analyses PhD Thesis Ruhr University of Bochum abstract

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) abstract

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

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

D. Korbmacher, Dual scale modeling of hydrogen embrittlement Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract

T. Hammerschmidt, B. Seiser, M. Čák, et al. Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure Superalloys 2012 135-142 (2012) abstract

B. Schmaling, A. Hartmaier, Determination of plastic material properties by analysis of residual imprint geometry of indentation Journal of Materials Research 27 2167-2177 (2012) abstract

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

X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu₃Sn(100) interface Microelectronics Reliability 51 2330-5 (2011) abstract

C. Dai, H.H. Xu, S.Q. Wang, et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 556–561 (2011) abstract

R. Hameed, Fitting of plasticity parameters based on indentatiotion results Master Thesis Ruhr Universität Bochum abstract

R. Drautz, D. G. Pettifor, Valence-dependent analytic bond-order potential for magnetic transition metals Physical Review B 84 214114 (2011) abstract

Y. Peng, Y. Du, L. Zhang, et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 533–541 (2011) abstract

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

M. Siewert, M. Gruner, A. Dannenberg, et al. Designing shape-memory Heusler alloys from first-principles Applied Physics Letters 99 191904 (2011) abstract

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

R. Margine, A. Kolmogorov, M. Reese, et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems Physical Review B 84 155120 (2011) abstract

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) abstract

Y. Du, L. Ismer, J. Rogal, 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) abstract

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

J. Lian, N. Vajragupta, S. Münstermann, et al. 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) abstract

Y. Liu, L. Zhang, Y. Du, et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys International Journal of Materials Research 35 376-383 (2011) abstract

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

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

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

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) abstract

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) abstract

H. Zheng, D. Wu, S. Xue, et al. Martensitic transformation in rapidly solidified Heusler Ni₄₉Mn₃₉Sn₁₂ ribbons Acta Materialia 59 5692-5699 (2011) abstract

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) abstract

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

I. Lopez-Galilea, S. Huth, S. G. Fries, 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) abstract

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

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) abstract

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

T. Gebhardt, D. Music, M. Ekholm, et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys Journal of Physics: Condensed Matter 23 246003 (2011) abstract

B. Seiser, T. Hammerschmidt, A. Kolmogorov, et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases Physical Review B 83 224116 (2011) abstract

T. Krüger, F. Varnik, D. Raabe, Particle stress in suspensions of soft objects Philosophical Transactions of The Royal Society A 13 2414-2421 (2011) abstract

M. Lodes, A. Hartmaier, M. Göken, et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations Acta Materialia 59 4264-4273 (2011) abstract

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

I. Steinbach, O. Shchyglo, Phase-field modelling of microstructure evolution in solids: Perspectives and challenges Current Opinion in Solid State and Materials Science 15 87-92 (2011) abstract

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

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

S. Cui, W. Zhang, L. Zhang, et al. Assessment of atomic mobilities in fcc Cu-Ni-Zn alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 231-241 (2011) abstract

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

W. Gong, L. Zhang, H. Wei, et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples Progress in Natural Science: Materials International 21 221-226 (2011) abstract

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

N. Masquelier, H. Zapolsky, W. Lefebvre, 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) abstract

A. Abbasi, A. Dick, T. Hickel, et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Acta Materialia 59 3041-3048 (2011) abstract

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

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) abstract

W. Guo, I. Steinbach, C. Somsen, et al. On the effect of superimposed external stresses on the nucleation and growth of Ni₄Ti₃ particles: A parametric phase field study Acta Materialia 59 3287-3296 (2011) abstract

P. Uhlmann, F. Varnik, P. Truman, et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures Journal of Physics: Condensed Matter 23 184123 (2011) abstract

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

P. Kucharczyk, M. Sharaf, S. Münstermann, Influence of microstructure on fatigue crack growth in structural steel 26. Aachener Stahlkolloquium 2011 (2011) abstract

A. Udyansky, J. von Pezold, A. Dick, et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions Physical Review B 83 184112 (2011) abstract

K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties Physical Review B 83 195328 (2011) abstract

C.-W. Cho, U. Preiss, C. Jungnickel, 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 115 6040-6050 (2011) abstract

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) abstract

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

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) abstract

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

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

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

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

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) abstract

L. Zhang, I. Steinbach, Y. Du, Phase-field simulation of diffusion couples in the Ni-Al system International Journal of Materials Research 102 371-380 (2011) abstract

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) abstract

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

M. Prechtel, P. Leiva-Ronda, R. Janisch, et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models International Journal of Fracture 168 15-29 (2011) abstract

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

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) abstract

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) abstract

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

J. Zhao, Y. Du, L. Zhang, et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations Thermochimica Acta 529 74-79 (2011) abstract

M. Friák, T. Hickel, F. Körmann, 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) abstract

A. Bialon, T. Hammerschmidt, R. Drautz, et al. Possible routes for synthesis of new boron-rich Fe-B and Fe_1-xCr_xB₄ compounds Applied Physics Letters 98 081901-(1-3) (2011) abstract

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

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

M. Pouya, Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation Master Thesis Ruhr-Universität Bochum, Faculty of Science and Engineering abstract

S. G. Ayodele, F. Varnik, D. Raabe, Lattice Boltzmann study of pattern formation in reaction-diffusion systems Physical Review E 83 14 (2011) abstract

R. Schultz, Mesoscale-modelling of pine tree nanowires Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract

B. Seiser, R. Drautz, D. G. Pettifor, TCP phase predictions in Ni-based superalloys: Structure maps revisited Acta Materialia 59 749-763 (2011) abstract

P. Wang, J. Zhao, Y. Du, et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems International Journal of Materials Research 102 6-16 (2011) abstract

E. Hristova, R. Janisch, R. Drautz, et al. 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) abstract

I. Steinbach, M. Plapp, Pearlite revisited Continuum Mechanics and Thermodynamics 1 0935-1175 (2011) abstract

X. Pang, Z.Q. Liu, S.Q. Wang, et al. First-principles calculations of doped elements on electromigration of Bi The Chinese Journal of Nonferrous Metals 21 875 (2011) abstract

T. Böhme, T. Hammerschmidt, R. Drautz, et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior Thermodynamics - Kinetics of Dynamic Systems INTECH, RIJEKA, CROATIA 129-164 (2011) abstract

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) abstract

P. Elsternová, M. Friák, H. O. Fabritius, et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite Acta Biomaterialia 6 4506-4512 (2010) abstract

R. Nazarov, T. Hickel, J. Neugebauer, First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron Physical Review B 82 224104 (2010) abstract

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

H. Ji, J. Frenzel, Z. Qi, et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity CrystEngComm 12 4059-4062 (2010) abstract

W. Lechner, J. Rogal, J. Juraszek, et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble Journal of Chemical Physics 133 174110 (2010) abstract

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

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

J. Rogal, W. Lechner, J. Juraszek, et al. The reweighted path ensemble Journal of Chemical Physics 133 174109 (2010) abstract

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

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

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

Z. Zhang, Y. Wang, J. Frenzel, Ancient technology/novel nanomaterials: casting titanium carbide nanowires CrystEngComm 12 2835-2840 (2010) abstract

M. Baricco, M. Palumbo, E. Pinatel, et al. Thermodynamic database for hydrogen storage materials Advances in Science and Technology 72 213-218 (2010) abstract

D. K. Mahajan, R. Estevez, S. Basu, Ageing and rejuvenation in glassy amorphous polymers Journal of the Mechanics and Physics of Solids 58 1474-1488 (2010) abstract

F. Della Sala, E. Fabiano, S. Laricchia, et al. The role of exact-exchange in the theoretical description of organic-metal interfaces International Journal of Quantum Chemistry 110 2162 - 2172 (2010) abstract

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

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

J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, et al. DFT+U study of defects in bulk rutile TiO₂ Journal of Chemical Physics 133 144708 (2010) abstract

L. Zhang, Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system PhD Thesis Central South University, Changsha, P.R. China abstract

D. K. Mahajan, S. Basu, On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers International Journal of Applied Mechanics 2 515-541 (2010) abstract

Y. Liu, J. Wang, Y. Du, et al. Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 253-262 (2010) abstract

T. Brüggemann, C. Bollmann, V. Mohles, et al. Yield stress development during age-hardening of AA6xxx: comparison of two model predictions with experimental findings Proceedings of the 12th International Conference on Aluminium Alloys, Yokohama, Japan 1 (2010) abstract

T. Krüger, F. Varnik, D. Raabe, Second-order convergence of the deviatoric stress tensor in the standard Bhatnagar-Gross-Krook lattice Boltzmann method Physical Review E 82 025701 (2010) abstract

D. K. Mahajan, B. Singh, S. Basu, Void nucleation and disentanglement in glassy amorphous polymers Physical Review E 82 011803 (2010) abstract

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

M. Friák, J. Neugebauer, Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys Intermetallics 18 1316-1321 (2010) abstract

J. Rogal, P. G. Bolhuis, On the efficiency of biased sampling of the multiple state path ensemble Journal of Chemical Physics 133 034101 (2010) abstract

M. Friák, J. Deges, R. Krein, et al. Combined ab initio and experimental study of structural and elastic properties of Fe₃Al-based ternaries Intermetallics 18 1310-1315 (2010) abstract

W. A. Counts, M. Friák, D. Raabe, et al. Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications Advanced Engineering Materials 12 572-576 (2010) abstract

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) abstract

R. Spatschek, E. A. Brener, A. Karma, Phase field modeling of crack propagation Philosophical Magazine 91 75-95 (2010) abstract

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

M. F.-X. Wagner, S. R. Dey, H. Gugel, et al. Effect of low-temperature precipitation on the transformation characteristics of Ni-rich NiTi shape memory alloys during thermal cycling Intermetallics 18 1172-1179 (2010) abstract

R. Spatschek, A. Karma, Amplitude equations for polycrystalline materials with interaction between composition and Stress Physical Review B 81 214201 (2010) abstract

L. Zhang, Y. Du, I. Steinbach, et al. Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification Acta Materialia 58 3664-3675 (2010) abstract

J. Enkovaara, C. Rostgaard, J. Mortensen, 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) abstract

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

R. Zarnetta, R. Takahashi, M. L. Young, et al. Identification of quaternary shape memory alloys with near-zero thermal hysteresis and unprecedented functional stability Advanced Functional Materials 20 1917-1923 (2010) abstract

G. Cacciamani, A. Dinsdale, M. Palumbo, et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations Intermetallics 18 1148-1162 (2010) abstract

J. Frenzel, E. George, A. Dlouhy, et al. Influence of Ni on martensitic phase transformations in NiTi shape memory alloys Acta Materialia 58 3444-3458 (2010) abstract

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

M. Gross, F. Varnik, D. Raabe, et al. Small droplets on superhydrophobic substrates Physical Review E 81 051606 (2010) abstract

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

N. Wang, R. Spatschek, A. Karma, Multi-phase-field analysis of short-range forces between diffuse interfaces Physical Review E 81 051601 (2010) abstract

G. Cirmi, D. Brida, A. Gambetta, et al. Observation and control of coherent torsional dynamics in a quinquethiophene molecule Physical Chemistry Chemical Physics 12 7917-7923 (2010) abstract

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) abstract

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

A. Wang, S.L. Shang, Y. Du, et al. Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations Computational Materials Science 48 705-709 (2010) abstract

H.R. Chauke, B. Minisini, R. Drautz, et al. Theoretical investigation of the Pt₃Al ground state Intermetallics 18 417-421 (2010) abstract

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

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

K. Kassner, R. Spatschek, C. Gugenberger, Phase-field modeling of surface diffusion International Journal of Materials Research 101 456-461 (2010) abstract

M. L. Young, M. F.-X. Wagner, J. Frenzel, et al. Phase volume fractions and strain measurements in an ultrafine-grained NiTi shape-memory alloy during tensile loading Acta Materialia 58 2344-2354 (2010) abstract

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

M. Stiemer, A. Groß-Wöhrmann, S. Gladkov, et al. Efficient and reliable finite element techniques for phase field models International Journal of Materials Research 101 498-502 (2010) abstract

B. Hallstedt, D. Djurovic, J. von Appen, et al. Thermodynamic properties of cementite (Fe₃C) CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34 129-133 (2010) abstract

D. G. Senk, S. Stratemeier, B. Böttger, et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part I Advanced Engineering Materials 12 94-100 (2010) abstract

L. Ismer, T. Hickel, J. Neugebauer, Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels Physical Review B 81 094111 (2010) abstract

G. Ziegenhain, H. M. Urbassek, A. Hartmaier, Influence of crystal anisotropy on elastic deformation and onset of plasticity in nanoindentation: A simulational study Journal of Applied Physics 107 061807 (2010) abstract

B. Böttger, S. Stratmeier, E. Subasic, et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part II Advanced Engineering Materials 12 101-109 (2010) abstract

J. Pesicka, A. Aghajani, C. Somsen, et al. How dislocation substructures evolve during long-term creep of a 12% Cr tempered martensitic ferritic steel Scripta Materialia 62 353-356 (2010) abstract

J. von Pezold, A. Dick, M. Friák, et al. 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) abstract

Y. Liu, D. Liang, J. Zhang, Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems Journal of Electronic Materials 29 246-257 (2010) abstract

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

J. Pfetzing-Micklich, M. F.-X. Wagner, R. Zarnetta, et al. Nanoindentation of a pseudoelastic NiTiFe shape memory alloy Advanced Engineering Materials 12 13-19 (2010) abstract

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) abstract

M. Fleck, C. Hüter, D. Pilipenko, et al. Pattern formation during diffusion limited transformations in solids Philosophical Magazine 90 265-286 (2010) abstract

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

X. Zeng, A. Hartmaier, Modeling size effects on fracture toughness by dislocation dynamics Acta Materialia 58 301-310 (2010) abstract

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

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

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

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) abstract

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

V. Paidar, M. Čák, M. Šob, et al. Theoretical analysis of dislocation splittings in MoSi₂ Journal of Physics: Conference Series 240 012007 (2010) abstract

I. Steinbach, X. Song, A. Hartmaier, Phase-field model with plastic flow for grain-growth in nanocrystalline material Philosophical Magazine 90 485-499 (2010) abstract

B. Eidel, A. Hartmaier, P. Gumbsch, Application of atomistic simulations for the investigation of fracture processes 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) abstract

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

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) 250-257 (2010) abstract

L. Zhang, Y. Du, Q. Chen, et al. Atomic mobilities and diffusivities in the fcc, L1₂ and B2 phases of the Ni–Al system International Journal of Materials Research 101 1862-5282 (2010) abstract

S. Ayodele, F. Varnik, D. Raabe, Transverse diffusive mixing of solutes in pressure driven microchannels: a Lattice Boltzmann study of the scaling laws La Houille Blanche, International Water Journal 6 93 - 100 (2009) abstract

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

A. Saeed-Akbari, J. Imlau, U. Prahl, et al. 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) abstract

Y. Liu, L. Zhang, Y. Du, et al. Ferromagnetic ordering and mobility end-members for impurity diffusion in bcc Fe CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 33 732-736 (2009) abstract

A. Aghajani, F. Richter, C. Somsen, 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 61 1068-1071 (2009) abstract

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

F. Varnik, K. Binder, Multiscale modelling of polymers at interfaces International Journal of Materials Research 100 1494-1502 (2009) abstract

T. Hammerschmidt, R. Drautz, D. G. Pettifor, Atomistic modelling of materials with bond-order potentials International Journal of Materials Research 100 1479-1487 (2009) abstract

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

E. Torres, A. T. Blumenau, P. U. Biedermann, The role of gold adatoms in self-assembled monolayers of thiol on Au(111) International Journal of Quantum Chemistry 109 3466 - 3472 (2009) abstract

C. Grossmann, J. Frenzel, V. Sampath, et al. Elementary transformation and deformation processes and the cyclic stability of NiTi and NiTiCu shape memory spring actuators Metallurgical and Materials Transactions A 40 2530-2544 (2009) abstract

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

Y. Liu, D. Liang, L. Zhang, Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems Journal of Electronic Materials 39 246-257 (2009) abstract

R. Janisch, C. Elsässer, Interstitial impurities at grain boundaries in metals: insight from atomistic calculations International Journal of Materials Research 100 1488-1493 (2009) abstract

L. Lymperakis, M. Friák, J. Neugebauer, Atomistic calculations on interfaces: bridging the length and time scales The European Physics Journal - Special Topics 177 41-57 (2009) abstract

A. Brener, G. Boussinot, C. Hüter, et al. Pattern formation during diffusional transformations in the presence of triple junctions and elastic effects Journal of Physics - Condensed Matter 21 464106, 1-10 (2009) abstract

R. Spatschek, C. Gugenberger, E. A. Brener, Effective elastic moduli in solids with high density of cracks Physical Review B 80 144106, 1-8 (2009) abstract

I. Steinbach, Pattern formation in constrained dendritic growth with solutal buoyancy Acta Materialia 57 2640-2645 (2009) abstract

I. Steinbach, Phase-field models in materials science; a tutorial review Modelling and Simulation in Materials Science and Engineering 17 073001-31 (2009) abstract

H. Meier, C. Haberland, J. Frenzel, et al. Selective Laser Melting of NiTi shape memory components Innovative Developments in Design and Manufacturing: Advanced Research in Virtual and Rapid Prototyping 233-238 (2009) abstract

G. Ziegenhain, A. Hartmaier, H. M. Urbassek, Pair vs many-body potentials: influence on elastic and plastic behavior in nanoindentation of fcc metals Journal of the Mechanics and Physics of Solids 57 1514–1526 (2009) abstract

P. Suwanpinij, J. Rudnizki, U. Prahl, et al. 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) abstract

A. Dick, T. Hickel, J. Neugebauer, The effect of disorder on the concentration-dependence of stacking fault energies in Fe_1-xMn_x - A first principles study Steel Research International 80 603 - 608 (2009) abstract

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) abstract

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

R. Garg, A. Hüe, V. Haxha, et al. Tunability of the piezoelectric fields in strained III-V semiconductors Applied Physics Letters 95 041912,1-3 (2009) abstract

P. Kratzer, T. Hammerschmidt, Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study Physical Review B 80 035324 (2009) abstract

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) abstract

S. G. Ayodele, F. Varnik, D. Raabe, Effect of aspect ratio on transverse diffusive broadening: A lattice Boltzmann study Physical Review E 80 016304, 1-9 (2009) abstract

D. Peter, G. B. Viswanathan, M. F. Wagner, et al. 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 510-11 359-363 (2009) abstract

P. Armstrong, C. Knieke, M. Mackovic, et al. Microstructural evolution during deformation of tin dioxide nanoparticles in a comminution process Acta Materialia 57 3060–3071 (2009) abstract

D. Peter, J. Pfetzing, M.F.-X. Wagner, et al. 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) abstract

A. Udyansky, J. von Pezold, V. N. Bugaev, 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) abstract

B. Sundman, I. Ohnuma, N. Dupin, et al. An assessment of the entire Al-Fe system including DO₃ ordering Acta Materialia 57 2896-2908 (2009) abstract

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) abstract

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

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

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) abstract

Y. Chen, T. Hammerschmidt, D. G. Pettifor, et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures Acta Materialia 57 2657-2664 (2009) abstract

M. Apel, S. Benke, I. Steinbach, Virtual dilatometer curves and effective Young’s modulus of a 3D multiphase structure calculated by the phase-field method Computational Materials Science 45 589-592 (2009) abstract

T. Krüger, F. Varnik, D. Raabe, Shear stress in lattice Boltzmann simulations Physical Review E 79 046704, 1-14 (2009) abstract

H. Zheng, J. Pfetzing-Micklich, J. Frenzel, et al. Nanoindentation of Ti₅₀Ni₄₈Fe₂ and Ti₅₀Ni₄₀Cu₁₀ shape memory alloys International Journal of Materials Research 100 594-602 (2009) abstract

A. Böhner, R. Janisch, A. Hartmaier, Ab initio investigation of diamond coatings on steel Scripta Materialia 60 504-507 (2009) abstract

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

J. Imlau, W. Bleck, S. Zaefferer, Comparison of damage development depending on the local microstructure in low alloyed Al-TRIP-Steels, IF steel and a DP steel International Journal of Materials Research 100 584-593 (2009) abstract

S. S. Khan, N. Hort, J. Eiken, et al. Numerical determination of heat distribution and castability simulations of as cast Mg-Al alloys Advanced Engineering Materials 11 162-168 (2009) abstract

R. Garg, V. Haxha, M. A. Migliorato, et al. Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors Microelectronics Journal 40 601-603 (2009) abstract

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 33 250-259 (2009) abstract

E. Torres, A. T. Blumenau, P. U. Biedermann, Mechanism for phase transitions and vacancy island formation in alkylthiol/Au(111)self-assembled monolayers based on adatom and vacancy-induced reconstructions Physical Review B 79 075440, 1-6 (2009) abstract

M. Apel, B. Böttger, J. Rudnizki, et al. Grain growth simulations including particle pinning using the multiphase-field concept ISIJ International 49 1024-1029 (2009) abstract

J. Pfetzing-Micklich, M. F.-X. Wagner, J. Frenzel, et al. Thermomechanical constraints on pseudoelasticity during nanoindentation of binary and ternary NiTi(Fe) alloys TMS 639-644 (2009) abstract

M. Urban, C. Keul, W. Bleck, et al. High-strength ductile bainitic steel for high-stressed forged structural parts Proceedings of the 5^th JSTP International Seminar on Precision Forging, Kyoto 163-166 (2009) abstract

C. Kords, Leistungssteigerung beim trochoiden Fräsen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen Master Thesis RWTH Aachen abstract

M. Fischer, F. Gerdemann, W. Bleck, Object based quantitative analysis of complex multiphase microstructures in steel EPD Congress 2009, TMS 2009, San Francisco (CA) 101-109 (2009) abstract

W. Bleck, Quantum mechanics guided design of new Fe based materials Proceedings of the Workshop on High Mn Steels, Pohang 1 1-39 (2009) abstract

J. von Appen, W. Bleck, S. Brühl, et al. SFB 761 - Stahl ab initio: Quantenmechanisch geführtes Design neuer Eisenbasiswerkstoffe Jahresmagazin Ingenieurwissenschaften 132-134 (2009) abstract

M. A. Uijttewaal, T. Hickel, J. Neugebauer, et al. Understanding the phase transitions of the Ni₂MnGa magnetic shape memory system from first principles Physical Review Letters 102 035702, 1-4 (2009) abstract

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) abstract

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

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) abstract

S.P. Brookes, H.J. Kühn, B. Skotzki, et al. Multi-axial thermo-mechanical fatigue of a near-gamma TiAl-alloy Advanced Materials Research 59 283-287 (2009) abstract

X. Guo, W. Bleck, J. Post, et al. Delayed cracking in meta-stable austenitic stainless steels and its prediction by FEM simulation Stainless Steel World Conference & Exhibition, Maastricht (2009) abstract

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T. Hammerschmidt, R. Drautz, Bond-order potentials for bridging the electronic to atomistic modelling hierarchies Multiscale Simulation Methods in Molecular Science JOHN VON NEUMANN INSTITUTE FOR COMPUTING, JüLICH 229-246 (2009) abstract

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W. Bleck, High-strength steels for car bodies Proceedings of the 2009 International Symposium on Automobile Steel, Dalian, China. 27-32 (2009) abstract

W. A. Counts, M. Friák, D. Raabe, et al. Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications Acta Materialia 57 69-76 (2009) abstract

D. Gosslar, R. Günther, C. Hartig, et al. Grain refinement of γ-TiAl alloys by inoculation Material Research Society Symposium Proceedings 1128 1128-U03-02 (2009) abstract

W.A. Counts, M. Friák, C.C. Battaile, et al. A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM Physica Status Solidi b 245 2630 - 2635 (2008) abstract

T. Qin, R. Drautz, D. G. Pettifor, Binding-energy relations and equations of state for the 4d and 5d transition metals Physical Review B 78 214108,1-12 (2008) abstract

D. Lencer, M. Salinga, B. Grabowski, et al. A map for phase-change materials Nature Materials 7 972-978 (2008) abstract

F. Otto, J. Frenzel, G. Eggeler, Strukturbildungsprozesse bei der thermomechanischen Behandlung von Kupfer durch Rundkneten Metall 62 612 (2008) abstract

K. Higashida, M. Tanaka, A. Hartmaier, et al. Analyzing crack-tip dislocations and their shielding effect on fracture toughness Materials Science and Engineering A 483 13-18 (2008) abstract

T. Qin, R. Drautz, D. G. Pettifor, Equation of state for transition metals Physical Review B 77 220103,1-4 (2008) abstract

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

T. Hammerschmidt, B. Seiser, R. Drautz, et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations Superalloys 847-853 (2008) abstract

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M. Apel, I. Steinbach, Dendritic solidification in the diffuse regime and under the influence of buoyancy-driven melt convection Phase Transformations in Multicomponent Melts WILEY-VCH, WEINHEIM 373-385 (2008) abstract

L. Ismer, J. Ireta, J. Neugebauer, First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices Journal of Physical Chemistry B 112 4109-4112 (2008) abstract

Ch. A. Gandin, I. Steinbach, Direct modeling of structure formation ASM Handbook ASM INTERNATIONAL 15 435-444 (2008) abstract

W. Bleck, F. Gerdemann, Improved mechanical properties by control of bainite transformation Thermo-Mechanical Simulation and Processing of Steels, 2nd International Conference SimPro 12-23 (2008) abstract

T. Hickel, M. Uijttewaal, B. Grabowski, et al. Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys Journal of Physics: Condensed Matter 20 064219 (2008) abstract

B. Boettger, M. Apel, J. Eiken, et al. Phase-field simulation of solidification and solid-state transformations in multicomponent steels Steel Research International 79 608-616 (2008) abstract

V. Uthaisangsuk, U. Prahl, W. Bleck, Micromechanical modelling of damage behaviour of multiphase steels Computational Materials Science 43 27-35 (2008) abstract

F. Körmann, A. Dick, B. Grabowski, et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic and magnetic contributions Physical Review B 78 033102,1-4 (2008) abstract

N. C. Broedling, A. Hartmaier, M. J. Buehler, et al. The strength limit in a bio-inspired metallic nanocomposite Journal of the Mechanics and Physics of Solids 56 1086-1104 (2008) abstract

D. Ma, M. Friák, J. Neugebauer, et al. Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods Physica Status Solidi b 245 2642 - 2648 (2008) abstract

S.P. Brookes, H.J. Kühn, B. Skotzki, et al. Axial-torsional thermo-mechanical fatigue of Ti-45Al-5Nb-0.2B-0.2C Proceedings of the Structural Aluminides for Elevated Temperatures Symposium 103-109 (2008) abstract

I. Steinbach, Microstructure evolution and phase transitions in metals simulated by the multi-phase-field method La Revue de Métallurgie 105 637-640 (2008) abstract

J. Imlau, W. Bleck, S. Zaefferer, Crack development in dependence of the local microstructure in Al-Trip steels New developments on metallurgy and applications of high strength steels (2008) abstract

M. Friák, W.A. Counts, D. Raabe, et al. Error propagation in multiscale approaches to the elasticity of polycrystals Physica Status Solidi (b) 245 2636 - 2641 (2008) abstract

M. Fischer, F. Gerdemann, W. Bleck, et al. Objektbasierte quantitative Analyse von komplexen Mikrostrukturen in Stählen Fortschritte in der Metallographie, Vortragstexte der 42. Metallographie-Tagung 243-248 (2008) abstract

F. Gerdemann, M. Fische, C. Keul, et al. Charakterisierung von bainitischen Stählen Werkstofftechnik, Tagungsband zum 23. Aachener Stahlkolloquium “Stahl – ein exzellenter Werkstoff" 185-195 (2008) abstract

I. Steinbach, Effect of interface anisotropy on spacing selection in constrained dendrite growth Acta Materialia 56 4965-4971 (2008) abstract

T. Hickel, M. Uijttewaal, B. Grabowski, et al. Determination of symmetry reduced structures by a soft-phonon analysis in Ni₂MnGa Materials Research Society Symposium Proceedings 1050 1050-BB03-02 (2008) abstract

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

W. Bleck, W. Dahl, S. Münstermann, Modellierung von Schädigung und Versagen bei der Kaltumformung von Feinblech Umformtechnik im Spannungsfeld zwischen Plastomechanik und Werkstofftechnik 53-69 (2008) abstract

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

N. C. Broedling, A. Hartmaier, H. Gao, Fracture toughness of layered structures: Embrittlement due to confinement of plasticity Engineering Fracture Mechanics 75 3743-3754 (2008) abstract

D. Rupp, X. Zeng, S.M. Weygand, et al. 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) abstract

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

M. Tanaka, Y. Hoshino, A. Hartmaier, et al. Crack tip dislocations and its shielding effect Materials Science Forum 561-565 1833-1836 (2008) abstract