Publications
M. Gross, F. Varnik, Shear-density coupling for a compressible single-component yield-stress fluid Soft Matter 14 4577 - 4590 (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, M. Kühlbach, et al. Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis Computational Materials Science 147 204-216 (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
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
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
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
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis Ruhr-Universität Bochum 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
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
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
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
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
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
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
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 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
R. Darvishi Kamachali, C. Schwarze, Inverse ripening and rearrangement of precipitates under chemomechanical coupling Computational Materials Science 130 292-296 (2017) abstract
J. Kundin, Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters Modelling and Simulation in Materials Science and Engineering 25 045008 (2017) abstract
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. 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
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
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 12 (2017) abstract
I. Steinbach, Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe Z. 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
S. Menon, Transition path sampling of seeded nucleation during solidification in nickel Master 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
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
R. Stern, Thermal effects on electrical and dynamical properties of solids PhD 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
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
Y. Lin, M. Mrovec, V. Vitek, Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding Modelling and Simulation in Materials Science and Engineering 24 085001 (2016) abstract
A. Monas, Phase-field simulation of morphology evolution during eutectic solidification PhD Thesis Ruhr-Universität Bochum abstract
E. Borukhovich, M. Boeff, A. Monas, et al. Full-field simulation of solidification and forming of polycrystals MATEC Web of Conferences 80 02014 (2016) abstract
P.A.T. Olsson, M. Mrovec, M. Kroon, First principles characterisation of brittle transgranular fracture of titanium hydrides Acta Materialia 118 362-373 (2016) abstract
R. Stern, G. Madsen, Ab initio investigation of the anomalous phonon softening in FeSi Physical Review B 94 144304 (2016) abstract
G. Du, Phase-field simulation of lath martensite in low-carbon steel PhD Thesis Ruhr-Universität Bochum abstract
R. Scholz, R.-M. Mittendorf, J. K. Engels, et al. Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber Materials Testing 58 813-817 (2016) abstract
M. Kulosa, Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken PhD Thesis Ruhr-Universität Bochum abstract
J. Hiebeler, K. Khlopkov, O. Shchyglo, et al. Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework MATEC Web of Conferences 80 01003 (2016) abstract
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
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
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
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
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
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
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
S. Abbas, Size effect in mechanical properties of multilayered material by accumulative roll bonding Master Thesis Ruhr-Universität Bochum abstract
I. Binkowski, J. Horbach, S. V. Divinski, et al. Shear band relaxation in a deformed bulk metallic glass Acta Materialia 109 330-340 (2016) abstract
A. A. Breidi, S. G. Fries, M. Palumbo, et al. First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys Computational Materials Science 117 45-53 (2016) abstract
M. Boeff, Micromechanical modelling of fatigue crack initiation and growth PhD Thesis Ruhr-Universität Bochum abstract
R. Sivanesapillai, Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics PhD Thesis Ruhr-Universität Bochum abstract
D. Di Stefano, R. Nazarov, T. Hickel, et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe Physical Review B 93 184108 (2016) abstract
A. Puchakayala Appaiah Subramanyam, A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron Master Thesis Ruhr-Universität Bochum abstract
K. Cheng, L. Zhang, C. Schwarze, et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering International Journal of Materials Research 107 309-314 (2016) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, Three-parameter crystal-structure prediction for sp-d‐valent compounds Chemistry of Materials 28 2550-2556 (2016) abstract
A. A. Breidi, S. G. Fries, A. V. Ruban, Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study Physical Review B 93 144106 (2016) abstract
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
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
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
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
P. L. Veluvali, Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys Master Thesis Ruhr-Universität Bochum abstract
I. Lopez-Galilea, J. Koßmann, A. Kostka, et al. The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1 Journal of Materials Science 51 2653-2664 (2016) abstract
E. Turchenko, Automated data proceeding and its application to creep experiments Master Thesis Ruhr-Universtität Bochum abstract
T. Hammerschmidt, A. C. Ladines, J. Koßmann, et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases Crystals 6 18 (2016) abstract
H. R. Hajiyani, Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials PhD Thesis Ruhr-Universität Bochum abstract
A. Asaadi, Molecular dynamics simulations of nano-indentation in lamellar γ-γ' microstructures of TiAl Master Thesis Ruhr-Universität Bochum abstract
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, et al. Complexity analysis of simulations with analytic bond-order potentials Modelling and Simulation in Materials Science and Engineering 24 025008 (2016) abstract
S. Surendralal, Automated calculations for charged point defects in magnesium oxide and iron oxides Master Thesis Ruhr-Universität Bochum abstract
G. Díaz Leines, J. Rogal, Comparison of minimum-action and steepest-descent paths in gradient systems Physical Review E 93 022307 (2016) abstract
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
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
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
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
P. S. Engels, A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
I. S. Golovin, V. V. Palacheva, A. I. Bazlov, et al. Diffusionless nature of D03 → L12 transition in Fe3Ga alloys Journal of Alloys and Compounds 656 897-902 (2016) abstract
X. Pang, R. Janisch, A. Hartmaier, Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations Modelling and Simulation in Materials Science and Engineering 24 015007 (2016) abstract
S. Papenkort, Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions Master Thesis ICAMS, Ruhr-Universität Bochum abstract
T. Lyu, Microstructure and micromechanical modelling of AI-Cu dissimilar material connections Master Thesis Ruhr-Universität Bochum abstract
N. Nollmann, I. Binkowski, V. Schmidt, et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses Scripta Materialia 111 119-122 (2016) abstract
S. Gao, 3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys PhD Thesis ICAMS, Ruhr-Universität Bochum abstract
C. Steger, Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise Master Thesis Ruhr-Universität Bochum abstract
V. Kulitskiy, S. Malopheyev, Y. Buranova, et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison Materials Science Forum 838 379-384 (2016) abstract
J. Duncan, A. N. Harjunmaa, R. Terrell, et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations Physical Review Letters 116 035701 (2016) abstract
J. V. Görler, S. Brinckmann, O. Shchyglo, et al. Gamma-channel stabilization mechanism in Ni-base superalloys Philosophical Magazine Letters 95 519-525 (2015) abstract
L. Poggenpohl, Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken Master Thesis Ruhr-Universität Bochum abstract
D. Yan, Micromechanically guided design of graded ultra-fine-grained dual-phase steel PhD Thesis Ruhr-Universität Bochum abstract
C. P. Race, R. Hadian, J. von Pezold, et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects Physical Review B 92 174115 (2015) abstract
A. Monas, P. Bloembergen, W. Dong, et al. Simulations of the eutectic transformations in the platinum–carbon system International Journal of Thermophysics 36 3366-3383 (2015) abstract
D. Novokshanov, B. Döbereiner, M. Sharaf, et al. A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm Engineering Fracture Mechanics 148 281-303 (2015) abstract
X. Zhang, Structural transformations in Fe-C alloys: From atomistic simulations to a microscopic understanding PhD Thesis Ruhr-Universität Bochum abstract
E. Borukhovich, Consistent coupling of geometrically non-linear finite deformation with alloy chemistry and diffusion within the phase-field framework PhD Thesis Ruhr-Universität Bochum abstract
D. C. Ma, B. Grabowski, F. Körmann, et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Acta Materialia 100 90-97 (2015) abstract
B. Dongre, The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon Master Thesis Ruhr-Universität Bochum abstract
S. Kenmoe, Ab initio study of the low-index non-polar zinc oxide surfaces in contact with water: From single molecules to multilayers PhD Thesis Ruhr-Universität Bochum abstract
D. Ma, M. Friák, J. von Pezold, et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress Acta Materialia 98 367-376 (2015) abstract
T. Wang, C. Begau, G. Sutmann, et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper Surface and Coatings Technology 280 72-80 (2015) abstract
M. Boeff, F. Gutknecht, P. S. Engels, et al. Formulation of nonlocal damage models based on spectral methods for application to complex microstructures Engineering Fracture Mechanics 147 373-387 (2015) abstract
E. Borukhovich, P. S. Engels, J. Mosler, et al. Large deformation framework for phase-field simulations at the mesoscale Computational Materials Science 108 367-373 (2015) abstract
A. A. Gießmann, The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel PhD Thesis Ruhr-Universität Bochum abstract
W. S. Ko, B. Grabowski, J. Neugebauer, Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition Physical Review B 92 134107 (2015) abstract
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M. Gross, F. Varnik, Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime Physical Review E 87 022407 (2013) abstract
S. Bandaru, Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting Master Thesis Ruhr-Universität Bochum, Germany abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract
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A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract
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C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany 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
G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam abstract
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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
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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
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B. Schmaling, Determination of plastic material properties on different length scales by indentation techniques and inverse analyses PhD Thesis Ruhr University of Bochum abstract
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R. Hameed, Fitting of plasticity parameters based on indentatiotion results Master Thesis Ruhr Universität Bochum abstract
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F. Gerdemann, C. Keul, W. Bleck, Bainitumwandlung in Stählen mit mittlerem Kohlenstoffgehalt Simulation von Umformprozessen, MEFORM 50-64 (2008) abstract
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I. Steinbach, Effect of interface anisotropy on spacing selection in constrained dendrite growth Acta Materialia 56 4965-4971 (2008) abstract
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M. Tanaka, Y. Hoshino, A. Hartmaier, et al. Crack tip dislocations and its shielding effect Materials Science Forum 561-565 1833-1836 (2008) abstract
T. Hammerschmidt, B. Seiser, R. Drautz, et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations Superalloys 847-853 (2008) abstract
J. Imlau, W. Bleck, S. Zaefferer, Crack development in dependence of the local microstructure in Al-Trip steels New developments on metallurgy and applications of high strength steels (2008) abstract
M. Apel, I. Steinbach, Dendritic solidification in the diffuse regime and under the influence of buoyancy-driven melt convection Phase Transformations in Multicomponent Melts WILEY-VCH, WEINHEIM 373-385 (2008) abstract
L. Ismer, J. Ireta, J. Neugebauer, First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices Journal of Physical Chemistry B 112 4109-4112 (2008) abstract
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Ch. A. Gandin, I. Steinbach, Direct modeling of structure formation ASM Handbook ASM INTERNATIONAL 15 435-444 (2008) abstract
W. Bleck, F. Gerdemann, Improved mechanical properties by control of bainite transformation Thermo-Mechanical Simulation and Processing of Steels, 2nd International Conference SimPro 12-23 (2008) abstract
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