Publications
X.W.Liu, G. Laplanche, A. Kostka, et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon Journal of Alloys and Compounds 775 1068-1076 (2019) abstract
R. Darvishi Kamachali, C. Schwarze, M. Lin, et al. Numerical benchmark of phase-field simulations with elastic strains: precipitation in the presence of chemo-mechanical coupling Computational Materials Science 155 541-553 (2018) abstract
J. Jenke, A. P. A. Subramanyam, M. Densow, et al. Electronic structure based descriptor for characterizing local atomic environments Physical Review B 98 144102 (2018) abstract
T. Li, D. Kent, G. Sha, et al. Nucleation driving force for ω-assisted formation of α and associated ω morphology in β-Ti alloys Scripta Materialia 155 149–154 (2018) abstract
J. K. Engels, S. Gao, W. Amin, et al. Indentation size effects in spherical nanoindentation analyzed by experiment and non-local crystal plasticity Materialia 3 21-30 (2018) abstract
J. Möller, M. Mrovec, I. Bleskov, et al. {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials Physical Review Materials 2 093606 (2018) abstract
M. Markl, A. Müller, N. Ritter, et al. Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements Metallurgical and Materials Transactions A 49 4134-4145 (2018) abstract
C. Bonnekoh, U. Jäntsch, J. Hoffmann, et al. The brittle-to-ductile transition in cold rolled tungsten plates: impact of crystallographic texture, grain size and dislocation density on the transition temperature International Journal of Refractory Metals & Hard Materials 78 146-163 (2018) abstract
N. Volz, C. H. Zenk, R. Cherukuri, et al. Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys Metallurgical and Materials Transactions A 49 4099–4109 (2018) abstract
B. Ruttert, O. Horst, I. Lopez-Galilea, et al. Rejuvenation of single-crystal Ni-base superalloy turbine blades: unlimited service life? Metallurgical and Materials Transactions A 49 4262–4273 (2018) abstract
Z. Wang, J. Zhang, H. u. Hassan, et al. Coupled effect of crystallographic orientation and indenter geometry on nanoindentation of single crystalline copper International Journal of Mechanical Sciences 148 531–539 (2018) abstract
D. Smirnova, S. Starikov, A. Vlasova, New interatomic potential for simulation of pure magnesium and magnesium hydrides Computational Materials Science 154 295-302 (2018) abstract
Z. Xu, Z. He, Y. Song, et al. Topic Review: Application of Raman spectroscopy characterization in micro/nano-machining Micromechanics 2018 361 (2018) abstract
H. Sohaib, The study of the effect of porosity on the grain growth in polycrystalline ceramic fibers Master Thesis Ruhr-Universität Bochum abstract
G. C. Diyoke, Effect of gravity on dendritic solidification kinetics of binary Al-Mg alloy Master Thesis Ruhr-Universität Bochum abstract
A. Ferrari, A. Paulsen, J. Frenzel, et al. Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys Physical Review Materials 2 073609 (2018) abstract
G. Eggeler, , K. Neuking, et al. On shear testing if single crystal Ni-base superalloys Metallurgical and Materials Transactions A 49 3951-3962 (2018) abstract
R. Stern, T. Wang, J. Carrete, et al. Influence of point defects on the thermal conductivity in FeSi Physical Review B 97 195201 (2018) abstract
M. A. Ali, High temperature creep in Ni-based superalloys Master Thesis Ruhr-Universität Bochum abstract
S. Gao, , G. Eggeler, et al. A phenomenological creep model for nickelbase single crystal superalloys at intermediate temperatures Modelling and Simulation in Materials Science and Engineering 26 055001 (18pp) (2018) abstract
M. Gross, F. Varnik, Shear-density coupling for a compressible single-component yield-stress fluid Soft Matter 14 4577-4590 (2018) abstract
S. Makarov, L. Kolotova, S. Starikov, et al. Resonant silicon nanoparticles with controllable crystalline states and nonlinear optical responses Nanoscale 10 11403–11409 (2018) abstract
A. Katre, J. Carrete, T. Wang, et al. Phonon transport unveils the prevalent point defects in GaN Physical Review Materials 2 050602 (2018) abstract
D. Smirnova, S. Starikov, I. S. Gordeev , Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations Computational Materials Science 152 51–59 (2018) abstract
C. Schwarze, R. Darvishi Kamachali, C. Mießen, et al. Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis Computational Materials Science 147 204-216 (2018) abstract
R. Cherukuri, Study of thermodynamic and mechanical properties relationship using first-principles CALPHAD amd experimental data for Ni 3%X, X=Re, W, Ru alloys Master Thesis Ruhr-Universität Bochum abstract
X. Fu, Z. Xu, Z. He, et al. Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing Nuclear Instruments and Methods in Physics Research B (2018) abstract
M. Tian, Microstructural and mechanical investigation of a selective electron beam melted in single crystal Ni-base superalloy Master Thesis Ruhr-Universität Bochum abstract
J. Albina, A. Marusczyk, T. Hammerschmidt, et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations Journal of Material Chemistry A 6 5687-5694 (2018) abstract
M. R. Hassani, P. S. Engels, F. Varnik, Wall effects on spatial correlations of non-affine strain in a 3D model glass EPL Journal 121 18005 (2018) abstract
S. M. M. Noori, Effect of Si on pearlite transformation in steel Master Thesis Ruhr-Universität Bochum abstract
Z. Zhang, J. Cui, B. Wang, et al. In situ TEM observation of rebonding on fractured silicon carbide Nanoscale 10 6261-6269 (2018) abstract
D. Edström, D. G. Sangiovanni, L. Hultman, et al. Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144 376-385 (2018) abstract
T. Schaffner, A. Hartmaier, V. Kokotin, et al. Analysis of hydrogen diffusion and trapping in ultra-high strength steel grades Journal of Alloys and Compounds 746 557-566 (2018) abstract
R. Schiedung, I. Steinbach, F. Varnik, Multi-phase-field method for surface tension induced elasticity Physical Review B 97 035410 (2018) abstract
J. Wang, G. Madsen, R. Drautz, Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study Modelling and simulation in materials science and engineering 26 025008 (2018) abstract
D. G. Sangiovanni, A. B. Mei, D. Edström, et al. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands Physical Review B 97 035406 (2018) abstract
A. Izardar, Investigation of self-diffusion in Mo using classical molecular dynamics simulations Master Thesis Ruhr-Universität Bochum abstract
A. Mishra, First principles calculations on field evaporation from metal surfaces Master Thesis MPIE Düsseldorf, Ruhr-Universität Bochum abstract
T. Chakraborty, Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
S. Gao, U. Gogilan, A. Ma, et al. Numerically efficient microstructure-based calculation of internal stresses in superalloys Modelling and Simulation in Materials Science and Engineering 26 025001 (20pp) (2017) abstract
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis Ruhr-Universität Bochum abstract
Q. Zheng, A. B. Mei, M. Tuteja, et al. Phonon and electron contributions to the thermal conductivity of VNx epitaxial layers Physical Review Materials 1 065002 (2017) abstract
M. Ipekoglu, O. Erbas, H. u. Hassan, Comparison of deep drawability of AA5754-H22 and AA6061-T6 aluminum alloys for automotive applications Material testing, Materialprüfung Volume 59 1003-1008 (2017) abstract
N. Vajragupta, H. u. Hassan, A. Hartmaier, Towards prediction of springback in deep drawing using a micromechanical modeling scheme Procedia Engineering 207 60-65 (2017) abstract
H. Alvaro Galue, G. Díaz Leines, Origin of spectral band patterns in the cosmic unidentified infrared emission Physical Review Letters 119 171102 (2017) abstract
M. Boeff, H. u. Hassan, A. Hartmaier, Micromechanical modeling of fatigue crack initiation in polycrystals Journal of Materials Research 32 4375-4386 (2017) abstract
D. M. Alfaouri, Atomistic modeling of interfaces between topologically close-packed and cubic structures Master Thesis Ruhr-Universität Bochum abstract
N. Vajragupta, S. Ahmed, M. Boeff, et al. Micromechanical Modeling Approach to Derive the Yield Surface for BCC and FCC Steels Using Statistically Informed Microstructure Models and Nonlocal Crystal Plasticity Physical Mesomechanics 20 100-108 (2017) abstract
E. Pogorelov, J. Kundin, M. Fleck, Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing Computational Materials Science 140 105-112 (2017) abstract
M. Kanani, A. Hartmaier, R. Janisch, The shear instability energy: a new parameter for materials design? Modelling and Simulation in Materials Science and Engineering 25 075009 (2017) abstract
D. Gambino, D. G. Sangiovanni, B. Alling, et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN Physical Review B 96 104306 (2017) abstract
T. Hammerschmidt, A. Bialon, R. Drautz, Structure map including off-stoichiometric and ternary sp-d-valent compounds Modelling and Simulation in Materials Science and Engineering 25 074002 (2017) abstract
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
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
A. Marusczyk, Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries PhD Thesis Ruhr-Universität Bochum abstract
M. Tegeler, A. Monas, O. Shchyglo, et al. Effect of microstructure during dendritic solidification on melt flow: A Phase-field– lattice-Boltzmann study Proceedings of the 6th Decennial International Conference on Solidification Processing (2017) abstract
Y. Liang, Nucleation in Ni-Al alloys - an atomistic study Master Thesis Ruhr-Universität Bochum 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
M. Kulosa, M. Neumann, M. Boeff, et al. A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling International Journal of Applied Mechanics 09 1750069 (2017) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Origin of structural modulations in ultrathin Fe films on Cu(001) Physical Review Letters 118 236101 (2017) abstract
I. Roslyakova, Modeling thermodynamical properties by segmented non-linear regression PhD Thesis ICAMS, Ruhr-Universität Bochum 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
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, et al. Parallel multiphase field simulations with OpenPhase Computer Physics Communications 215 173 - 187 (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
S. Vakili, I. Steinbach, F. Varnik, On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution Procedia Computer Science 108 1852-1862 (2017) 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
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, Hungary Paper 24 (2017) abstract
A. Hartmaier, Vom Atom zum Bauteil und zurück Physik in unserer Zeit 48 190-197 (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
M. Densow, Accessing descriptions for transferability using high-throughput calculations Master Thesis Ruhr-Universität Bochum 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
R. Darvishi Kamachali, C. Schwarze, Inverse ripening and rearrangement of precipitates under chemomechanical coupling Computational Materials Science 130 292-296 (2017) abstract
S. Gao, M. Fivel, A. Ma, et al. 3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model Journal of the Mechanics and Physics of Solids 102 209-223 (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. N. C. Ladines, R. Drautz, T. Hammerschmidt, Ab-initio study of C and N point defects in the C14-Fe2Nb phase Journal of Alloys and Compounds 693 1315-1322 (2017) abstract
M. Mikula, M. Truchlý, D. G. Sangiovanni, et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries Journal of Vacuum Science & Technology A 35 060602 (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
D. Edström, D. G. Sangiovanni, L. Hultman, et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: a molecular dynamics investigation Journal of Applied Physics 121 025302 (2017) abstract
J. Carrete, B. Vermeersch, A. Katre, et al. almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials Computer Physics Communications 220 351-362 (2017) 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 Zeitschrift fur Naturforschung A 72 51–58 (2017) abstract
M. Mikula, D. G. Sangiovanni, D. Plašienka, et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition Journal of Applied Physics 121 155304 (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
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. Dongre, T. Wang, G. Madsen, Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity Modelling and Simulation in Materials Science and Engineering 25 8 (2017) abstract
S. Menon, Transition path sampling of seeded nucleation during solidification in nickel Master Thesis Ruhr-Universität Bochum abstract
T. Wang, J. Carrete, A. Roekeghem, et al. Ab initio phonon scattering by dislocations Physical Review B 95 7 (2017) abstract
R. Stern, Thermal effects on electrical and dynamical properties of solids PhD Thesis Ruhr-Universität Bochum 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
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
D. Sopu, J. Rogal, R. Drautz, Thermodynamic and kinetic solid-liquid interface properties from transition path sampling The Journal of Chemical Physics 145 244703 (2016) abstract
B. Sundman, U. R. Kattner, C. Sigli, et al. The OpenCalphad thermodynamic software interface Computational Materials Science 125 188-196 (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
A. K. Vatti, An ab initio study of muscovite mica and formation energy of ions in liquid water PhD Thesis Ruhr-Universität Bochum 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
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
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
G. Du, Phase-field simulation of lath martensite in low-carbon steel PhD 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
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
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
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
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
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. H. 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
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. P. A. Subramanyam, A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron Master Thesis Ruhr-Universität Bochum 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. H. Breidi, S. G. Fries, A. V. Ruban, Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study Physical Review B 93 144106 (2016) 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
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
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
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. N. 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
G. Díaz Leines, J. Rogal, Comparison of minimum-action and steepest-descent paths in gradient systems Physical Review E 93 022307 (2016) abstract
S. Surendralal, Automated calculations for charged point defects in magnesium oxide and iron oxides Master Thesis Ruhr-Universität Bochum 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
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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
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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
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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
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F. Falsafi, Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
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
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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
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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
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M. B. Addis, Lattice Boltzmann studies of non-Newtonian fluids Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
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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
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J. V. Görler, Mesoscopic simulation of the influence of misfit dislocations on the morphology of the γ′-phase in Ni-Base superalloys Master Thesis Ruhr-Universität Bochum, ICAMS, STKS, Bochum, Germany abstract
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
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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
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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
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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
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
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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
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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
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
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
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
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
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 SixGe1-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 6th 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. 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
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I. Steinbach, Why solidification? Why phase-field? JOM - The Journal of The Minerals, Metals & Materials Society (TMS) 65 1096-1102 (2013) abstract
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A. Bialon, The iron-boron system : ordered structures and point defects PhD Thesis Ruhr-Universität Bochum abstract
J. Lian, N. Vajragupta, S. Münstermann, Micromechanical modeling of damage and failure in dual phase steels Key Engineering Materials 554-557 2369-2374 (2013) abstract
J. Wang, J. Albina, T. Iwasaki, et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study Journal of Materials Research 28 1559-1566 (2013) abstract
M. 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
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
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
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
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
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
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
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
V. N. S. Ganisetti, Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
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
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
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 4th 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
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
G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam 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
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
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
V. Chikkadi, S. Mandal, B. Nienhuis, et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses EPL Journal 100 56001 (2012) abstract
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
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
M. Gross, F. Varnik, Critical dynamics of an isothermal compressible nonideal fluid Physical Review E 86 061119 (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
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
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
N. Hatcher, G. Madsen, R. Drautz, DFT-based tight-binding modeling of iron-carbon Physical Review B 86 155115 (2012) abstract
J. Zhang, T. Sun, Y.D. Yan, et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu Journal of Applied Physics 112 073526 (2012) abstract
B. Reinholz, S. Brinckmann, Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue International Journal of Fatigue 41 72-82 (2012) abstract
C. Hüter, G. Boussinot, E. Brener, et al. Solidification in syntectic and monotectic systems Physical Review E 86 021603 (2012) abstract
C. Begau, Characterization of crystal defects during molecular dynamics simulations of mechanical deformation PhD Thesis Ruhr-Universität Bochum abstract
D. K. Mahajan, A. Hartmaier, Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations Physical Review E 86 021802 (2012) abstract
T. Hickel, M. Uijttewaal, A. Al-Zubi, et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys Advanced Engineering Materials 14 547-561 (2012) abstract
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
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
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
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
L. Bjerg, G. Madsen, B. Iversen, Ab initio calculations of intrinsic point defects in ZnSb Chemistry of Materials 24 2111−2116 (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
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
I. Steinbach, L. Zhang, M. Plapp, Phase-field model with finite interface dissipation Acta Materialia 60 2689-2701 (2012) abstract
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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
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
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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
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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 17th European Conference on Fracture (ECF17) 667 (2008) abstract
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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
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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
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