Publications
J. Wang, Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron PhD Thesis Ruhr-Universität Bochum 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
U. Krupp, A. Giertler, M. Söker, et al. The influence of microstructure heterogeneities on the very high cycle fatigue behavior of duplex stainless steel Solid State Phenomena 258 255-258 (2016) abstract
B. Sundman, U. R. Kattner, C. Sigli, et al. The OpenCalphad thermodynamic software interface Computational Materials Science 125 188-196 (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
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
A. K. Vatti, An ab initio study of muscovite mica and formation energy of ions in liquid water PhD Thesis Ruhr-Universität Bochum 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
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
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
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
F. Kazemi, Effect of boron additions during dendritic solidification on the microstructure and mechanical properties Master Thesis Ruhr-Universität Bochum abstract
J. Hiebeler, K. Khlopkov, O. Shchyglo, et al. Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework MATEC Web of Conferences 80 01003 (2016) abstract
A. Monas, Phase-field simulation of morphology evolution during eutectic solidification PhD Thesis Ruhr-Universität Bochum 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
R. Stern, G. Madsen, Ab initio investigation of the anomalous phonon softening in FeSi Physical Review B 94 144304 (2016) abstract
G. Du, Phase-field simulation of lath martensite in low-carbon steel PhD Thesis Ruhr-Universität Bochum abstract
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
M. Kulosa, Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken PhD Thesis Ruhr-Universität Bochum abstract
R. Scholz, R.-M. Mittendorf, J. K. Engels, et al. Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber Materials Testing 58 813-817 (2016) abstract
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
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
X. Zhang, T. Hickel, J. Rogal, et al. Interplay between interstitial displacement and displacive lattice transformations Physical Review B 94 104109 (2016) abstract
R. Hameed, Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity 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. 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
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
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
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
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
V. Bhogireddy, Liquid metal induced grain boundary embrittlement: A multi-scale study PhD Thesis Ruhr-Universität Bochum abstract
E. Borukhovich, G. Du, M. Stratmann, et al. Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture Materials 9 673 (2016) abstract
R. Stern, B. Dongre, G. Madsen, Extrinsic doping of the half-Heusler compounds Nanotechnology 27 334002 (2016) 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
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
P. Camargos Macieira, Simulation of the microstructure evolution during hot rolling of VDM® alloy 718 Master Thesis Ruhr-Universität Bochum 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
S. Abbas, Size effect in mechanical properties of multilayered material by accumulative roll bonding 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
M. F. Schröder, Lattice dynamics in hybrid-perovskites Master Thesis Ruhr-Universität Bochum abstract
G. Sutmann, Green’s function enriched Poisson solver for electrostatics in many-particle systems Proceedings of the International Conference on Numerical Analysis and Applied Mathematics 1738 480092 (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
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
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
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
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
R. Halver, G. Sutmann, Multi-threaded construction of neighbour lists for particle systems in OpenMP Parallel Processing and Applied Mathematics SPRINGER INT. PUBL. SWITZERLAND, CHAM 9574 153-165 (2016) abstract
K. Cheng, L. Zhang, C. Schwarze, et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering International Journal of Materials Research 107 309-314 (2016) abstract
A. 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
A. Bialon, T. Hammerschmidt, R. Drautz, Three-parameter crystal-structure prediction for sp-d‐valent compounds Chemistry of Materials 28 2550-2556 (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
M. Dakshinamurthy, Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels Master Thesis Ruhr-Universität 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
E. Turchenko, Automated data proceeding and its application to creep experiments Master Thesis Ruhr-Universtität Bochum abstract
E. Turchenko, Automated data proceeding and its application to creep experiments 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
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. 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
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
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
C. Zenk, S. Neumeier, N. M. Engl, et al. Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation Scripta Materialia 112 83-86 (2016) abstract
V. Begum, Parallelization of Wolff single-cluster algorithm in 2D Ising model with MPI Master Thesis Ruhr-Universität Bochum abstract
S. Sampath, R. Rementeria, X. Huang, et al. The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite Journal of Alloys and Compounds 673 289-294 (2016) abstract
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
H. R. Hajiyani, Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials PhD Thesis Ruhr-Universität Bochum abstract
M. Wambach, R. Stern, S. Bhattacharya, et al. Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments Advanced Electronic Materials 2 1500208 (2016) abstract
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
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
S. Surendralal, Automated calculations for charged point defects in magnesium oxide and iron oxides Master Thesis Ruhr-Universität Bochum abstract
G. Díaz Leines, J. Rogal, Comparison of minimum-action and steepest-descent paths in gradient systems Physical Review E 93 022307 (2016) abstract
T. Lyu, Microstructure and micromechanical modelling of AI-Cu dissimilar material connections Master Thesis Ruhr-Universität Bochum abstract
S. Gao, 3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
V. Kulitskiy, S. Malopheyev, Y. Buranova, et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison Materials Science Forum 838 379-384 (2016) abstract
N. Nollmann, I. Binkowski, V. Schmidt, et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses Scripta Materialia 111 119-122 (2016) abstract
S. Papenkort, Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions Master Thesis ICAMS, Ruhr-Universität Bochum abstract
X. Pang, R. Janisch, A. Hartmaier, Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations Modelling and Simulation in Materials Science and Engineering 24 015007 (2016) abstract
I. S. Golovin, V. V. Palacheva, A. I. Bazlov, et al. Diffusionless nature of D03 → L12 transition in Fe3Ga alloys Journal of Alloys and Compounds 656 897-902 (2016) abstract
J. Duncan, A. N. Harjunmaa, R. Terrell, et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations Physical Review Letters 116 035701 (2016) abstract
P. S. Engels, A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
C. Steger, Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise Master Thesis Ruhr-Universität Bochum abstract
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