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2013
- W. Song, J. von Appen, P. Choi et al. Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations. Acta Materialia, 61, 7582-7590, (2013)
- R. Mathieu, N. Dupin, J. Crivello et al. CALPHAD description of the Mo–Re system focused on the sigma phase modelling. CALPHAD, 43, 18-31, (2013)
- J. Olbricht, A. Yawny, J. L. Pelegrina et al. Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire. Journal of Alloys and Compounds, 579, 249-252, (2013)
- A. Behler, N. Teichert, B. Dutta et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films. AIP Advances, 3, 122112, (2013)
- M. S. Schmøkel, L. Bjerg, F. K. Larsen et al. Comparative study of X-ray charge density data on CoSb3. Acta. Cryst. Sect. A, 69, 570, (2013)
- M. Wegner, J. Leuthold, M. Peterlechner et al. Percolating porosity in ultrafine grained copper processed by high pressure torsion. Journal of Applied Physics, 114, 183509, (2013)
- R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo et al. Solutal gradients in strained equilibrium. Philosophical Magazine Letters, 93, 680-687, (2013)
- T. Hammerschmidt, A. Bialon, D. Pettifor et al. Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013)
- U. Preiss, E. Borukhovich, N. Alemayehu et al. A permeation model for the electrochemical interface . Modelling and Simulation in Materials Science and Engineering, 21, 074006, (2013)
- A. 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)
- H. 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)
- I. Opahle, A. Parma, E. McEniry et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (2013)
- W. Song, P. Choi, G. Inden et al. On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6. Metallurgical and Materials Transactions A, 1, 1, (2013)
- M. Stratmann. Simulation of vanadium carbides in microalloyed steel. Simulation of vanadium carbides in microalloyed steel, (2013)
- W. Beichel, U. Preiss, B. Benkmil et al. Temperature dependent crystal structure analyses and ion volume determinations of organic salts. Journal of Inorganic and General Chemistry, 639, 2153–2161, (2013)
- F. Körmann, B. Grabowski, P. Söderlind et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter, 25, 425401, (2013)
- J. Lian, M. Sharaf, P. Kucharczyk et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet. Proceedings of the 6th Forming Technology Forum, (2013)
- J. Neugebauer, T. Hickel. Density functional theory in materials science. WIREs Computational Molecular Science, 3, 438-448, (2013)
- S. Münstermann, J. Lian, N. Vajragupta. Evaluation of the cold formability of multiphase steels by damage mechancis approaches. Materials Testing, 55, 628-635, (2013)
- J. Zhang, A. Hartmaier, Y. Wei et al. Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
- U. Preiss, P. Eiden, J. Luczak et al. Modelling the influence of salts on the critical micelle concentration of ionic surfactants. Journal of Colloid and Interface Science, 412, 13-16, (2013)
- A. Katre, R. Drautz, G. Madsen. Modelling the lattice dynamics in SixGe1-x alloys. Journal of Physics: Condensed Matter, 25, 365403, (2013)
- C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C. Journal of Supercomputing, 65, 1050-1062, (2013)
- 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)
- T. Krüger, M. Gross, D. Raabe et al. Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells. Soft Matter, 9, 9008-9015, (2013)
- C.-W. Cho, J. Ranke, J. Arning et al. In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions. SAR and QSAR in Environmental Research, 24, 863-882, (2013)
- N. Vajragupta, J. Lian, M. Sharaf et al. The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity. Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, 1458-1470, (2013)
- S. Sampath, R. Janisch. Ab initio prediction of the critical thickness of a precipitate. Journal of Physics: Condensed Matter, 25, 355005, (2013)
- A. Koitzsch, T.K. Kim, U. Treske et al. Band-dependent emergence of heavy quasiparticles in CeCoIn5. Physical Review B, 88, 035124, (2013)
- M. Rahim, J. Frenzel, M. Frotscher et al. Bending rotation HCF testing of pseudoelastic Ni-Ti shape-memory alloys. Materialwissenschaft und Werkstofftechnik, 2013, 633-640, (2013)
- J. Jadczak, L. Bryja, J. Misiewicz et al. Charge conversion of nearly free and impurity bound magneto-trions immersed in 2D electron or hole gas with optically tunable concentration. Journal of Physics Conference Series, 456, 012017, (2013)
- A. Monas, R. Spatschek, C. Hüter et al. Phase field modeling of phase transitions stimulated by Joule heating. Journal of Crystal Growth, 375, 39-48, (2013)
- I. Steinbach. Phase-field model for microstructure evolution at the mesoscopic scale. Annual Review of Materials Research, 43, 89-107, (2013)
- S. Mandal, V. Chikkadi, B. Nienhuis et al. Single-particle fluctuations and directional correlations in driven hard-sphere glasses. Physical Review E, 88, 022129, (2013)
- M. Sharaf, P. Kucharczyk, A. Ma et al. Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method. Proceedings of the 3rd International Conference of Engineering Against Failure, (2013)
- M. Rahim, J. Frenzel, M. Frotscher et al. Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys. Acta Materialia, 61, 3667-3686, (2013)
- J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
- J. Lian, N. Vajragupta, S. Münstermann. Micromechanical modeling of damage and failure in dual phase steels. Key Engineering Materials, 554-557, 2369-2374, (2013)
- A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (2013)
- I. Steinbach. Why solidification? Why phase-field?. JOM - The Journal of The Minerals, Metals & Materials Society (TMS), 65, 1096-1102, (2013)
- S. Münstermann, N. Vajragupta, B. Weisgerber et al. A numerical study on the mechanical properties and the processing behaviour of composite high strength steels. Materials Testing, 55, 336-344, (2013)
- 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)
- L. Agudo, P. Nörtershäuser, J. Heyer et al. High-temperature and low-stress creep anisotropy of single-crystal superalloys. Acta Materialia, 61, 2926-2943, (2013)
- D. Medvedev, F. Varnik, I. Steinbach. Simulating mobile dendrites in a flow. Procedia Computer Science, 18, 2512-2520, (2013)
- M. Gross, I. Steinbach, D. Raabe et al. Viscous coalescence of droplets: a lattice Boltzmann study. Physics of Fluids, 25, 052101, (2013)
- U. Preiss, G. Steinfeld, H. Scherer et al. Fluorinated weakly coordinating anions [M(hfip)6]– (M = Nb, Ta): syntheses, structural characterizations and computations. ZAAC - Journal of Inorganic and General Chemistry, 19, 714-721, (2013)
- C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models. Computer Physics Communications, 184, 1191–1202, (2013)
- J. Lian, M. Sharaf, F. Archie et al. A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets. International Journal of Damage Mechanics, 22, 188-218, (2013)
- A. Bialon, T. Hammerschmidt, R. Drautz. Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013)
- B. Seiser, D. Pettifor, R. Drautz. Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
- L. Zhang, E. V. Danilova, I. Steinbach et al. Diffuse-interface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phase-field model and parabolic model with finite interface dissipation. Acta Materialia, 61, 4155–4168, (2013)
- N. H. Siboni, D. Raabe, F. Varnik. Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles. Physical Review E, 87, 030101, (2013)
- F. Varnik, A. Rios Nogues, M. Gross et al. Simulation of viscous sintering using the lattice Boltzmann method . Modelling and Simulation in Materials Science and Engineering, 21, 025003, (2013)
- N. Vajragupta, J. Lian, S. Münstermann et al. The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties. MEFORM 2013: Simulation von Umformprozessen, (2013)
- E. McEniry, R. Drautz, G. Madsen. Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
- 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)
- V. 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, (2013)
- S. Bandaru. Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting. Master Thesis, Ruhr-Universität Bochum, (2013)
- . . Hybrid particle-continuum methods in computational material physics, 45, (2013)
- . . Hybrid particle-continuum methods in computational material physics, 46, (2013)
- M. Ford. Atomistic modelling of iron with magnetic analytic bond-order potentials. PhD Thesis, University of Oxford, (2013)
- F. Farahpour, A. Maleknejad, F. Varnik et al. Chain deformation in translocation phenomena. Soft Matter, 9, 2750-2759, (2013)
- J. Drain. Development of magnetic bond-order potentials for Mn and Fe-Mn. (2013)
- S. Mandal, M. Gross, D. Raabe et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations. 4th International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings, 1518, 266-271, (2013)
- R. Darvishi Kamachali. Grain boundary motion in polycrystalline materials. Ph.D. Thesis, (2013)
- C. Schwarze. Grain boundary motion of carbon nanotube reinforced aluminium. Grain boundary motion of carbon nanotube reinforced aluminium, (2013)
- H. 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)
- M. Sharaf, J. Lian, N. Vajragupta et al. Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels. Fatigue of Materials II, 243-250, (2013)
- S. Ahmed. On multiscale aspects of fluid saturated porous media. Master Thesis, Ruhr-Universität Bochum, (2013)
- G. Díaz Leines. Path-metadynamics: A computational study of conformational transitions in proteins.. (2013)
- A. Köster. Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
- S. Sampath. Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
- 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)
- D. 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)
- J. Gehrmann. Transferable reduced TB models for elemental Si and N and binary Si-N systems. (2013)
- M. Rahim. Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen. (2013)
- J. Pfetzing-Micklich, C. Somsen, A. Dlouhy et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi. Acta Materialia, 61, 602-616, (2013)