Publications
T. Chakraborty, Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys PhD Thesis Ruhr-Universität Bochum 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
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. Izardar, Investigation of self-diffusion in Mo using classical molecular dynamics simulations Master 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
C. Schwarze, Simulation and Investigation of Precipitation in Aluminium Alloys PhD Thesis Ruhr-Universität Bochum 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
M. Tegeler, Massively parallel multiphase field simulations 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
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis Ruhr-Universität Bochum 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
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
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
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
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
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
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
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
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
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
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
F. Körmann, Y. Ikeda, B. Grabowski, et al. Phonon broadening in high entropy alloys Computational Materials 3 36 (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
H. J. Maier, E. Karsten, A. Paulsen, et al. Mircrostructural evolution and functional fatigue of a Ti-25Ta high-temperature shape memory alloy International Journal of Materials Research 32 4287-4295 (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
Z. B. Wang, S. V. Divinski, Z. P. Luo, et al. Revealing interfacial diffusion kinetics in ultra-fine laminated Ni with low-angle grain boundaries Materials Research Letters 5 577-583 (2017) abstract
T. A. Timmerscheidt, P. Dey, D. Bogdanovski, et al. The role of κ-carbides as hydrogen traps in high-Mn steels Metals 7 264 (2017) abstract
U. Krupp, A. Giertler, K. Koschella, The significance of microstructure inhomogeneities during VHCF of tempered martensitic steel Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden (2017) abstract
T. Ungar, J. Frenzel, S. Gollerthan, et al. On the competition between the stress-induced formation of martensite and dislocation plasticity during crack propagation in pseudoelastic NiTi shape memory alloys Journal of Materials Research 32 4433-4442 (2017) abstract
Y. Liang, Nucleation in Ni-Al alloys - an atomistic study Master 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
A. Marusczyk, Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries PhD Thesis Ruhr-Universität Bochum 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
E. J. McEniry, T. Hickel, J. Neugebauer, Hydrogen behaviour at twist {110} grain boundaries in α-Fe Philosophical Transactions of The Royal Society A 375 20160402 (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
A. Giertler, N. Heilemann, B. Dönges, et al. Evaluation of three-dimensional microstructural effects on damage evolution during VHCF loading of a duplex stainless steel – Mechanisms of damage evolution and corresponding fatigue life Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden (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
C. Hüter, J. Neugebauer, G. Boussinot, et al. Modelling of grain boundary dynamics using amplitude equations Continuum Mechanics and Thermodynamics 29 895-911 (2017) abstract
R. Schiedung, R. Darvishi Kamachali, I. Steinbach, et al. Multi-phase-field model for surface and phase-boundary diffusion Physical Review E 96 012801 (2017) abstract
M. Vaidya, K. G. Pradeep, B. S. Murty, et al. Radioactive isotopes reveal a non sluggish kinetics of grain boundary diffusion in high entropy alloys Scientific Reports 7 12273 (2017) abstract
G. Sutmann, H. Ganesan, C. Begau, Cluster formation in stochastic disk systems AIP Conference Proceedings 1863 560089 (2017) abstract
S. Münstermann, J. Lian, B. Wu, Modelling of ductile fracture under non-proportional strain paths Proceedings of the 14th International Conference on Fracture, Rhodes 1 (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
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
L. Huber, B. Grabowski, M. Militzer, et al. Ab initio modelling of solute segregation energies to a general grain boundary Acta Materialia 132 138-148 (2017) abstract
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali, et al. Parallel multiphase field simulations with OpenPhase Computer Physics Communications 215 173 - 187 (2017) abstract
I. Roslyakova, Modeling thermodynamical properties by segmented non-linear regression PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
F. Körmann, A. V. Ruban, M. Sluiter, Long-ranged interactions in bcc NbMoTaW high-entropy alloys Materials Research Letters 5 35-40 (2017) abstract
K. Koschella, A. Giertler, U. Krupp, Significance of the microstructure hierarchy on VHCF crack initiation and propagation in tempered martensitic steel Proceedings of the 14th International Conference on Fracture, Rhodes 1 (2017) abstract
C. Freysoldt, On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations Computational Materials Science 133 71-81 (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
C. Richter, U. Krupp, M. Zeißig, Plastic effects on high cycle fatigue at the edge of contact of turbine blade fixtures Proceedings of ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition, Charlotte, U.S.A 7A V07AT31A008 (2017) abstract
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler, et al. Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature Procedia Computer Science 108 265-271 (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
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
B. Wu, N. Vajragupta, J. Lian, et al. Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling Materials & Design 121 154-166 (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
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
X. Zhang, B. Grabowski, F. Körmann, et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures Physical Review B 95 165126 (2017) abstract
D. Gaertner, G. Wilde, S. V. Divinski, Grain boundary diffusion and segregation of 57Co in high-purity copper: Radiotracer measurements in B and C diffusion regimes Acta Materialia 127 407-415 (2017) abstract
K. Schacht, A. H. Motaman, U. Prahl, et al. A unified dislocation density-dependent physical-based constitutive model for cold metal forming Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017 1896 160020 (2017) abstract
S. V. Divinski, Tracer diffusion and understanding the atomic mechanisms of diffusion Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 55-78 (2017) abstract
J. Kundin, Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters Modelling and Simulation in Materials Science and Engineering 25 045008 (2017) abstract
A. Hartmaier, Vom Atom zum Bauteil und zurück Physik in unserer Zeit 48 190-197 (2017) abstract
R. Darvishi Kamachali, C. Schwarze, Inverse ripening and rearrangement of precipitates under chemomechanical coupling Computational Materials Science 130 292-296 (2017) abstract
G. Laplanche, T. Birk, S. Schneider, et al. Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys Acta Materialia 127 143-152 (2017) abstract
A. Paul, T. Launila, S. V. Divinski, Defects, driving forces and definitions of diffusion coefficients in solids Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 1-54 (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
S. V. Divinski, Defects and diffusion in ordered compounds Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques ELSEVIER 449-517 (2017) abstract
V. Hieronymus-Schmidt, H. Rösner, A. Zaccone, et al. Shear banding in metallic glasses described by alignments of Eshelby quadrupoles Physical Review B 95 134111 (2017) abstract
M. Densow, Accessing descriptions for transferability using high-throughput calculations Master Thesis Ruhr-Universität Bochum abstract
A. Gupta, B. T. Kavakbasi, B. Dutta, et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc Physical Review B 95 094307 (2017) abstract
P. Dey, R. Nazarov, B. Dutta, et al. Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides Physical Review B 95 104108 (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
V. Khalili, J. Khalil-Allafi, J. Frenzel, et al. Bioactivity and electrochemical behavior of hydroxyapatite-silicon-multi walled carbon nano-tubes composite coatings synthesized by EPD on NiTi alloys in simulated body fluid Materials Science and Engineering C 71 473-482 (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. Hiebeler, Recovery and Recrystallization during hot deformation in austenitic steel PhD Thesis Ruhr-Universität Bochum abstract
Z. Pei, X. Zhang, T. Hickel, et al. Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg Computational Materials 3 6 (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
A. Wieczorek, J. Frenzel, M. Schmidt, et al. Optimizing Ni-Ti-based shape memory alloys for ferroic cooling Functional Materials Letters 10 1740001 (2017) abstract
N. Ibrahim, M. Peterlechner, F. Emeis, et al. Mechanical alloying via high-pressure torsion of the immiscible Cu50Ta50 system Materials Science and Engineering A 685 19-30 (2017) abstract
K. Jahns, M. Landwehr, J. Wübbelmann, et al. Modelling of intergranular oxidation by the cellular automata approach Oxidation of Metals 87 285-295 (2017) abstract
A. Kwiatkowski da Silva, G. P. Leyson, M. Kuzmina, et al. Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling Acta Materialia 124 305-315 (2017) abstract
M. Q. Jiang, G. Wilde, L. H. Dai, Shear band dilatation in amorphous alloys Scripta Materialia 127 54-57 (2017) abstract
W. Bleck, C. Brecher, M. Herty, et al. Integrated computational materials and production engineering (ICMPE) Integrative Production Technology: Theory and Applications SPRINGER INT. PUBL. SWITZERLAND, CHAM 253-364 (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
D. Guedes, S. Barrez, F. Thébault, et al. Modeling and experimental insights of sulfide stress cracking corrosion mechanism NACE International Corrosion 2017 Conference Proceedings 9328 (2017) abstract
W. Ko, S. Maisel, B. Grabowski, et al. Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys Acta Materialia 123 90-101 (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
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
I. Steinbach, Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe Zeitschrift fur Naturforschung A 72 51–58 (2017) abstract
V. V. Popov, E. N. Popova, D. D. Kuznetsov, et al. Evolution of Ni structure under ECAP and DCAP and further annealing Materials Science Forum 879 1507-1512 (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
Y. Lin, M. Mrovec, V. Vitek, Development of bond-order potentials for bcc transition metals Solid State Phenomena 258 3-10 (2017) abstract
T. Wang, J. Carrete, A. Roekeghem, et al. Ab initio phonon scattering by dislocations Physical Review B 95 7 (2017) abstract
C. Brecher, W. Bleck, J. Feldhusen, et al. Multi-technology platforms (MTPs) Integrative Production Technology: Theory and Applications SPRINGER INT. PUBL. SWITZERLAND, CHAM 369-514 (2017) abstract
R. Stern, Thermal effects on electrical and dynamical properties of solids PhD Thesis Ruhr-Universität Bochum 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
H. Kobayashi, R. Halver, G. Sutmann, et al. Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results Polymers 9 1-19 (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
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
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
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
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