Publications
D.Matschkal-Amberger, M.Kolb, S.Neumeier, et al. New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures Materials & Design 183 108090 (2019) abstract
D. Reimann, K. C. Nidadavolu, H. u. Hassan, et al. Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations Frontiers in Materials 6 1-19 (2019) abstract
Liu, Lei, Z. Xu, Tian, Dongyu, et al. MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide Industrial Lubrication and Tribology 71 686-691 (2019) abstract
S. Gao, Z. Yang, M. Grabowski, et al. Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study Metals 9 637 (2019) abstract
K. Reuther, S. Hubig, I. Steinbach, et al. Solute trapping in non-equilibrium solidification: a comparative model study Materialia 6 100256 (2019) abstract
C. Wang, M. A. Ali, S. Gao, et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys Acta Materialia 175 21-34 (2019) abstract
J. Janssen, S. Surendralal, Y. Lysogorskiy, et al. pyiron: An integrated development environment for computational materials science Computational Materials Science 163 24-36 (2019) abstract
A. Biswas, Mahesh Prasad, N. Vajragupta, et al. Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components Advanced Engineering Materials 1900275 1900275 (2019) abstract
Bocklund, Brandon, Otis, Richard, A. Egorov, et al. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg MRS Communications: Artificial Intelligence Research Letter 9 618-627 (2019) abstract
H.C. Wang, C. Somsen, Y.J. Li, et al. Effect of Nb on improving the impact toughness of Mo-containing low-alloyed steels Journal of Materials Science 54 7307–7321 (2019) abstract
H. M. Sajjad, S. Hanke, Sedat Güler , et al. Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity Journal of Materials MDPI 12 16 (2019) abstract
Z. Wang, Haijun Zhang, Zengqiang Li, et al. Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper Wear 430-431 100-107 (2019) abstract
C. Meid, M. Eggeler, P. Watermeyer, et al. Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1 Acta Materialia 168 343-352 (2019) abstract
J. Jenke, Automated parametrization and validation of simplified models of the interatomic interaction PhD Thesis Ruhr-Universität Bochum abstract
P. Wang, J. Koßmann, U. R. Kattner, et al. Thermodynamic assessment of the Co-Ta system Calphad 64 205-212 (2019) abstract
N. Wang, T. Hammerschmidt, J. Rogal, et al. Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion Physical Review B 99 094402 (2019) abstract
A. Ferrari, P. Kadletz, T. Chakraborty, et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys Shape Memory and Superelasticity 5 3 (2019) abstract
Sergeev, D., Reis, B. H., Ziegner, M., et al. Comprehensive analysis of thermodynamic properties of calcium nitrate J. Chem. Thermodynamics 134 187-194 (2019) abstract
Benjamin Josef Schäfer, Xiaochen Song , Petra Sonnweber-Ribic, et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models Metals 9(3) 368 (2019) abstract
D. Gaertner, K. Abrahams, J. Kottke, et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys Acta Materialia 166 357-370 (2019) abstract
S. Rooein, Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application Master Thesis MMM abstract
P. Hallensleben, F. Scholz, P. Thome, et al. On crystal mosaicity in single crystal Ni-based superalloys Crystals 149 1-19 (2019) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
D. Qiu, P. Zhao, C. Shen, et al. Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling Acta Materialia 164 799-809 (2019) abstract
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
T. Hammerschmidt, B. Seiser, M. Ford, et al. BOPfox program for tight-binding and analytic bond-order potential calculations Computer Physics Communications 235 221-233 (2019) abstract
A. Sutton, R. Drautz, V. Vitek, Biographical Memoirs of Fellows of the Royal Society David Godfrey Pettifor. 9 March 1945—16 October 2017 20180038 (2019) abstract
T. Kalfhaus, M. Schneider, B. Ruttert, et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray Materials and Design 168 107656 (2019) abstract
M. Afshar, F. Mao, H. Jiang, et al. Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an Al-Mg-Si alloy Computational Materials Science 158 235-242 (2019) abstract
Zhanfeng Wang, Junjie Zhang, Zongwei Xu, et al. Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper Journal of Manufacturing Processes 38 187-195 (2019) abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP International Journal of High Performance Computing Applications 33 227-241 (2019) abstract
J. Kundin, A. Ramazani, U. Prahl, et al. Phase-field modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM) TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings - - (2019) abstract
U. H. Solanki, Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method Master Thesis STKS abstract
J. Park, R. Darvishi Kamachali, S.-D. Kim, et al. First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy Scientific Reports 9 3981 (2019) abstract
Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, et al. Transferability of interatomic potentials for molybdenum and silicon Modelling and Simulation in Materials Science and Engineering 27 025007 (2019) abstract
C.L.M Alves, J. Rezende, D. Senk, et al. Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phase-field method Journal of Materials Research and Technology 8 233-242 (2019) abstract
H. Ganesan, Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling PhD Thesis Ruhr-Universität Bochum abstract
E. Mahmoudinezhad Zirdehi, F. Varnik, Non-monotonic effect of additive particle size on the glass transition in polymers The Journal of Chemical Physics 150 024903 (2019) abstract
A. Müller, I. Roslyakova, M. Sprenger, et al. MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations Modelling and Simulation in Materials Science and Engineering 27 1-18 (2019) abstract
K. 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 and Hard Materials 78 146-163 (2019) abstract
J. Kottke, M. Laurent-Brocq, A. Fareed, et al. Tracer diffusion in the Ni-CoCrFeMn system: transition from a dilute solid solution to a high entropy alloy Scripta Materialia 159 94-98 (2019) abstract
R. Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 99 014104 (2019) abstract
M. Grabowski, J. Rogal, R. Drautz, Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys Physical Review Materials 2 123403 (2018) abstract
M. Vaidya, G. M. Muralikrishna, S. V. Divinski, et al. Experimental assessment of the thermodynamic factor for diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Scripta Materialia 157 81-85 (2018) abstract
X. Zhang, B. Grabowski, F. Körmann, et al. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni Physical Review B 98 224106 (2018) abstract
H. Ganesan, C. Teijeiro Barjas, G. Sutmann, Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres Computational Materials Science 155 439-449 (2018) 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
S. Gupta, A. Ma, A. Hartmaier, Mechanical twinning induced alteration in the kinetics of martensitic phase transformation in TRIP-maraging steels International Journal of Solids and Structures 155 213-224 (2018) abstract
H. F. M. A. Salama, Orientation distribution of grain boundary in a multigrain structure with anisotropic interface energy Master Thesis ICAMS, Ruhr-Universität Bochum abstract
A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov, et al. Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2 Physical Review B 98 214411 (2018) abstract
S. Katnagallu, B. Gault, B. Grabowski, et al. Advanced data mining in field ion microscopy Materials Characterization 146 307-318 (2018) abstract
J. Möller, E. Bitzek, R. Janisch, et al. Fracture ab initio: A force-based scaling law for atomistically informed continuum models Journal of Materials Research 33 3750 - 3761 (2018) abstract
Setareh Medghalchi, Advanced characterization of dendritic microstructures in Ni-base superalloys using EBSD, serial sectioning and new image processing techniques Master Thesis LWW abstract
K. Gillner, S. Becker, K. Lang, et al. A method to numerically predict the loading ratio dependency of long crack propagation rates under cyclic loading International Journal of Fatigue 116 234-244 (2018) abstract
W. Amin, J. A. Qayyum, K. Altaf, et al. Metal injection molding process parameters as a function of filling performance of 3D printed polymer mold MATEC Web of Conferences 225 6 (2018) abstract
A. Obaied, Application of machine learning for thermo-physical properties of transition metals Master Thesis Ruhr-Universität Bochum abstract
N. J. Dupin, U. R. Kattner, B. Sundman, et al. Implementation of an effective bond energy formalism in the multicomponent Calphad approach Journal of Research of National Institute of Standards and Technology 123 123020 (2018) abstract
M. R. Hassani, E. Mahmoudinezhad Zirdehi, K. Krok, et al. Long-range strain correlations in 3D quiescent glass forming liquids Europhysics Letters 124 18003 (2018) abstract
J. Lian, F. Shen, X. Jia, et al. An evolving non-associated Hill48 plasticity model accounting for anisotropic hardening and r-value evolution and its application to forming limit prediction International Journal of Solids and Structures 151 20-44 (2018) abstract
G. Díaz Leines, J. Rogal, Maximum likelihood analysis of reaction coordinates during solidification in Ni The Journal of Physical Chemistry B 122 10934-10942 (2018) abstract
H. u. Hassan, K. Govind, A. Hartmaier, Micromechanical modelling of coupled crystal plasticity and hydrogen diffusion Philosophical Magazine 99 92-115 (2018) abstract
J. V. Görler, Phase-field simulation of microstructure evolution coupled to plastic deformation: Application to Ni-base superalloys and low carbon steel PhD Thesis Ruhr-Universität Bochum abstract
D. Gaertner, J. Kottke, G. Wilde, et al. Tracer diffusion in single crystalline CoCrFeNi and CoCrFeMnNi high entropy alloys Journal of Materials Research 33 3184-3191 (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. 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
C. Gu, Y. Bao, P. Gan, et al. An experimental study on the impact of deoxidation methods on the fatigue properties of bearing steels Steel Research International 89 1800129 (2018) abstract
I. Stockem, A. Bergman, A. Glensk, et al. Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study Physical Review Letters 121 125902 (2018) abstract
J. Yuxun, S. Zomorodpoosh, I. Roslyakova, et al. Thermodynamic re-assessment of binary Cr-Nb system down to 0 K CALPHAD 62 109-118 (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
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
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
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
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
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
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
Y. Ikeda, F. Körmann, I. Tanaka, et al. Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles Entropy 20 655 (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
S. Starikov, M. Korneva, Description of phase transitions through accumulation of point defects: UN, UO2 and UC Journal of Nuclear Materials 510 373-381 (2018) abstract
S. V. Divinski, A. Pokoev, N. Esakkiraja, et al. A mystery of sluggish diffusion in high-entropy alloys: The truth or a myth? Diffusion Foundations 17 69-104 (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
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
A. Gupta, V. Kulitcki, B. T. Kavakbasi, et al. Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys Physical Review Materials 2 073801 (2018) abstract
G. C. Diyoke, Effect of gravity on dendritic solidification kinetics of binary Al-Mg alloy Master Thesis Ruhr-Universität Bochum abstract
J. Kundin, R. Schiedung, H. Sohaib, et al. Phase-field modeling of pores and precipitates in polycrystalline systems Modelling and Simulation in Materials Science and Engineering 26 065003 (2018) abstract
A. Gupta, V. Kulitcki, B. Kavakbasi, et al. Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys Physical Review Materials 2 073801 (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
K. Gillner, M. Henrich, S. Münstermann, Numerical study of inclusion parameters and their influence on fatigue lifetime International Journal of Fatigue 111 70-80 (2018) abstract
C. Hüter, P. Shanthraj, E. J. McEniry, et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels Metals 8 430 (2018) abstract
X. Zhang, B. Grabowski, T. Hickel, et al. Calculating free energies of point defects from ab initio Computational Materials Science 148 249-259 (2018) abstract
Y. Gong, B. Grabowski, A. Glensk, et al. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Physical Review B 97 214106 (2018) abstract
G. Eggeler, P. Wollgramm, K. Neuking, et al. On shear testing of single crystal Ni-base superalloys Metallurgical and Materials Transactions A 49 3951-3962 (2018) abstract
B. Weise, B. Dutta, N. Teichert, et al. Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons Scientific Reports 8 9147 (2018) abstract
S. Gao, P. Wollgramm, 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 (2018) abstract
M. A. Ali, High temperature creep in Ni-based superalloys Master Thesis Ruhr-Universität Bochum abstract
F. Emeis, M. Peterlechner, S. V. Divinski, et al. Grain boundary engineering parameters for ultrafine grained microstructures: Proof of principles by a systematic composition variation in Cu-Ni system Acta Materialia 150 262-272 (2018) abstract
E. Ghobadi, A. Marquardt, E. Zirdehi, et al. The influence of water and solvent uptake on functional properties of shape-memory polymers International Journal of Polymer Science 2018 7819353 (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
C. Richter, U. Krupp, M. Zeißig, Ein validiertes Auslegungsverfahren gegen Reibermüdung unter Berücksichtigung plastischer Effekte Teil 1: Versuch und Berechnung Konstruktion 5 83-89 (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
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
S. Kirsch, F. Welsch, N. Michaelis, et al. NiTi-based elastocaloric cooling on the macroscale: From basic concepts to realization Energy Technology 6 1567-1587 (2018) abstract
A. Waske, B. Dutta, N. Teichert, et al. Coupling phenomena in magnetocaloric materials Energy Technology 6 1429-1447 (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
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
M. Radek, J.-G. Tenberge, S. Hilke, et al. STEMcl–A multi-GPU multislice algorithm for simulation of large structure and imaging parameter series Ultramicroscopy 188 24-30 (2018) abstract
E. J. McEniry, T. Hickel, J. Neugebauer, Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures Acta Materialia 150 53-58 (2018) abstract
M. Gross, F. Varnik, Shear-density coupling for a compressible single-component yield-stress fluid Soft Matter 14 4577-4590 (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
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
R. Hadian, B. Grabowski, M. Finnis, et al. Migration mechanisms of a faceted grain boundary Physical Review Materials 2 043601 (2018) abstract
D. Korbmacher, J. von Pezold, S. Brinckmann, et al. Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale Metals 8 280 (2018) abstract
S. Gupta, P. Kucharczyk, S. Münstermann, et al. Prestraining induced enhancement in the fatigue limit obtained by load increasing thermal method for metastable austenitic stainless steel Steel Research International 89 1700434 (2018) abstract
V.I. Razumovskiy, S. V. Divinski, L. Romaner, Solute segregation in Cu: DFT vs. experiment Acta Materialia 147 122-132 (2018) abstract
J. Frenzel, G. Eggeler, E. Quandt, et al. High-performance elastocaloric materials for the engineering of bulk- and micro-cooling devices Materials Research Society 43 280-284 (2018) abstract
J. Tenkamp, A. Koch, S. Knorrre, et al. Defect-correlated fatigue assessment of A356-T6 aluminum cast alloy using computed tomography based Kitagawa-Takahashi diagrams International Journal of Fatigue 108 25-34 (2018) abstract
M. Vaidya, K. G. Pradeep, B. S. Murty, et al. Bulk tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys Acta Materialia 146 211-224 (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
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 Materials Chemistry A 6 5687-5694 (2018) abstract
S. M. M. Noori, Effect of Si on pearlite transformation in steel Master Thesis Ruhr-Universität Bochum 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
B. Dutta, F. Körmann, T. Hickel, et al. Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys Physica Status Solidi b 255 1700455 (2018) 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
M. K. Rajendran, γ − γ ′ Microstructure Evolution in Single Crystal (SX) Ni-base superalloys PhD Thesis Ruhr-Universität Bochum abstract
C. Liebscher, M. Yao, P. Dey, et al. Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory Physiacal Review Materials 2 023804 (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
U. Krupp, K. Jahns, K. Balinski, et al. Numerical analysis of diffusion-controlled internal corrosion by the cellular automata approach Defect and Diffusion Forum 383 51-58 (2018) abstract
Y. Ikeda, F. Körmann, B. Dutta, et al. Temperature-dependent phonon spectra of magnetic random solid solutions Computational Materials 4 7 (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
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
T. Waurischk, M. Söker, A. Giertler, et al. Slip band formation and crack initiation during very high cycle fatigue of duplex stainless steel – part 1: Mechanical testing and microstructural investigations Fatigue of materials at very high numbers of loading cycles SPRINGER FACHMEDIEN, WIESBADEN 95-110 (2018) abstract
M. Almodallaleh, Anwendungen von automatisierter Datenverarbeitung auf Doppelscherversuche von Nickelbasissuperlegierung Master Thesis Ruhr-University Bochum abstract
R. Schiedung, I. Steinbach, F. Varnik, Multi-phase-field method for surface tension induced elasticity Physical Review B 97 035410 (2018) abstract
M. Tegeler, Massively parallel multiphase field simulations PhD Thesis Ruhr-Universität Bochum abstract
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis 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 (2017) abstract
L. Zhu, B. Grabowski, J. Neugebauer, Efficient approach to compute melting properties fully from ab initio with application to Cu Physical Review B 96 224202 (2017) abstract
E. Pogorelov, J. Kundin, Programs for the calculation of the spinodal decomposition growth rate and the spinodal gap in nanoparticles Comp. Mater Sci. Data in Brief 15 840-850 (2017) abstract
A. Mishra, First principles calculations on field evaporation from metal surfaces Master Thesis MPIE Düsseldorf, Ruhr-Universität Bochum abstract
A. Izardar, Investigation of self-diffusion in Mo using classical molecular dynamics simulations Master Thesis Ruhr-Universität Bochum abstract
C. Schwarze, Simulation and Investigation of Precipitation in Aluminium Alloys PhD Thesis Ruhr-Universität Bochum abstract
K. Gillner, S. Münstermann, Numerically predicted high cycle fatigue properties through representative volume elements of the microstructure International Journal of Fatigue 105 219-234 (2017) abstract
M. Naderi, M. Peterlechner, S. V. Divinski, et al. The effect of pre-annealing on defects, microstructure and recrystallization of ultra-fine grained Al produced by high-pressure torsion Materials Science and Engineering A 708 171-180 (2017) abstract
A. Leineweber, T. Hickel, B. Azimi-Manavi, et al. Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored Acta Materialia 140 433-442 (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
M. J. Yao, E. Welsch, D. Ponge, et al. Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel Acta Materialia 140 258-273 (2017) abstract
M. Ipekoglu, O. Erbas, H. u. Hassan, Comparison of deep drawability of AA5754-H22 and AA6061-T6 aluminum alloys for automotive applications Materials Testing, Materialprüfung 59 1003-1008 (2017) abstract
Q. Zheng, A. B. Mei, M. Tuteja, et al. Phonon and electron contributions to the thermal conductivity of VNχ epitaxial layers Physical Review Materials 1 065002 (2017) abstract
U. Krupp, A. Giertler, K. Koschella, Microscopic damage evolution during very‐high‐cycle fatigue (VHCF) of tempered martensitic steel Fatigue and Fracture of Engineering Materials and Structures 40 1731-1740 (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
D. Liu, D. Huang, S. Liu, et al. Composition-dependent tracer diffusion coefficients in the B2 Ni–Al–Ti alloy via a combination of radiotracer and diffusion couple techniques Journal of Alloys and Compounds 720 332-339 (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
Z. Li, F. Körmann, B. Grabowski, et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Acta Materialia 136 262-270 (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
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
J. Burow, J. Frenzel, C. Somsen, et al. Grain nucleation and growth in deformed NiTi shape memory alloys: An in situ TEM study Shape Memory and Superelasticity 3 347–360 (2017) 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
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A. M. Tahir, R. Janisch, A. Hartmaier, Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites Modelling and Simulation in Materials Science and Engineering 21 16 (2013) abstract
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T. Schablitzki, J. Rogal, R. Drautz, Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data Modelling and Simulation in Materials Science and Engineering 21 075008 (2013) abstract
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A. Katre, R. Drautz, G. Madsen, Modelling the lattice dynamics in SixGe1-x alloys Journal of Physics: Condensed Matter 25 365403 (2013) abstract
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J. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (2013) abstract
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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
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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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M. Čák, T. Hammerschmidt, R. Drautz, Comparison of analytic and numerical bond-order potentials for W and Mo Journal of Physics: Condensed Matter 25 265002 (2013) abstract
D. Medvedev, F. Varnik, I. Steinbach, Simulating mobile dendrites in a flow Procedia Computer Science 18 2512-2520 (2013) abstract
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N. H. Siboni, D. Raabe, F. Varnik, Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles Physical Review E 87 030101 (2013) abstract
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V. N. S. Ganisetti, Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
S. Bandaru, Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting Master Thesis Ruhr-Universität Bochum, Germany abstract
M. Gross, F. Varnik, Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime Physical Review E 87 022407 (2013) abstract
H. R. Hajiyani, U. Preiss, R. Drautz, et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes Modelling and Simulation in Materials Science and Engineering 21 074004 (2013) abstract
M. Ford, Atomistic modelling of iron with magnetic analytic bond-order potentials PhD Thesis University of Oxford abstract
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M. S. Schmokel, L. Bjerg, J. Overgaard, et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb3 Angewandte Chemie - International Edition 52 1503-1506 (2013) abstract
A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract
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
M. O. Rahim, Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen PhD Thesis Ruhr-Universität Bochum abstract
S. S. Ahmed, On multiscale aspects of fluid saturated porous media Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany; Mechanics, Statistics, Dynamics, TU Dortmund, Germany abstract
J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract
R. Darvishi Kamachali, Grain boundary motion in polycrystalline materials PhD Thesis Ruhr-University Bochum, Interdisciplinary Centre for Advanced Materials Simulation, STKS abstract
no title Hybrid particle-continuum methods in computational material physics 46 (2013) abstract
S. Sampath, Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study PhD Thesis Ruhr-University Bochum abstract
J. Pfetzing-Micklich, C. Somsen, A. Dlouhy, et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi Acta Materialia 61 602-616 (2013) abstract
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C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany abstract
D. G. Pettifor, B. Seiser, R. Margine, et al. Size versus electronic factors in transition metal carbide and TCP phase stability Philosophical Magazine 93 3907-3924 (2013) abstract
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
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I. Lopez-Galilea, S. Huth, S. G. Fries, et al. Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94 Metallurgical and Materials Transactions A 43 5153–5164 (2012) abstract
T. P. Klaver, G. Madsen, R. Drautz, A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes Intermetallics 31 137-144 (2012) abstract
D. Psiachos, T. Hammerschmidt, R. Drautz, Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series Computational Materials Science 65 235-238 (2012) abstract
M. Gross, F. Varnik, Critical dynamics of an isothermal compressible nonideal fluid Physical Review E 86 061119 (2012) abstract
P. S. Engels, A. Ma, A. Hartmaier, Continuum simulation of the evolution of dislocation densities during nanoindentation International Journal of Plasticity 38 159-169 (2012) abstract
M. Gross, F. Varnik, Spreading dynamics of nanodrops: A lattice Boltzmann study International Journal of Modern Physics C 25 7 (2012) abstract
O. Shchyglo, U. Salman, A. Finel, Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory Acta Materialia 60 6784–6792 (2012) abstract
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
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
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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
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D. K. Mahajan, A. Hartmaier, Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations Physical Review E 86 021802 (2012) abstract
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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
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M. Schick, B. Hallstedt, A. Glensk, et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 37 77-86 (2012) abstract
A. Köster, A. Ma, A. Hartmaier, Atomistically informed crystal plasticity model for body-centered cubic iron Acta Materialia 60 3894–3901 (2012) abstract
M. Gross, F. Varnik, Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method Physical Review E 85 056707 (2012) abstract
L. Bjerg, G. Madsen, B. Iversen, Ab initio calculations of intrinsic point defects in ZnSb Chemistry of Materials 24 2111−2116 (2012) abstract
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A. Monas, Modeling of phase change materials for nonvolatile data storage using GPU simulations Master Thesis Ruhr-Universität Bochum, Faculty of Engineering 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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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
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