Publications
Y. Peng, Y. Du, L. Zhang, et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 533–541 (2011) abstract
C. Dai, H.H. Xu, S.Q. Wang, et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 556–561 (2011) abstract
R. Hameed, Fitting of plasticity parameters based on indentatiotion results Master Thesis Ruhr Universität Bochum abstract
R. Drautz, D. G. Pettifor, Valence-dependent analytic bond-order potential for magnetic transition metals Physical Review B 84 214114 (2011) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface Microelectronics Reliability 51 2330-5 (2011) abstract
B. Grabowski, P. Söderlind, T. Hickel, et al. Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca Physical Review B 84 214107 (2011) abstract
U. Preiss, W. Beichel, A. M. T. Erle, et al. Is universal, simple melting point prediction possible? ChemPhysChem 12 2959–2972 (2011) abstract
M. Siewert, M. Gruner, A. Dannenberg, et al. Designing shape-memory Heusler alloys from first-principles Applied Physics Letters 99 191904 (2011) abstract
M. Friák, T. Hickel, B. Grabowski, et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications European Physical Journal Plus 126 101 (2011) abstract
R. Margine, A. Kolmogorov, M. Reese, et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems Physical Review B 84 155120 (2011) abstract
S. Brinckmann, R. Sivanesapillai, A. Hartmaier, On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper International Journal of Fatigue 33 1369-1375 (2011) abstract
Y. Du, L. Ismer, J. Rogal, et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe Physical Review B 84 144121 (2011) abstract
A. Monas, Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung Prakt. Met. Sonderband 43 91-96 (2011) abstract
Y. Du, T. J. Lenosky, R. G. Hennig, et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential Physica Status Solidi B 248 2050–2055 (2011) abstract
J. Lian, N. Vajragupta, S. Münstermann, et al. On application of a damage plasticity model to sheet metal forming of DP steel Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen 901-906 (2011) abstract
A. Dick, F. Körmann, T. Hickel, et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations Physical Review B 84 125101 (2011) abstract
Y. Liu, L. Zhang, Y. Du, et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys International Journal of Materials Research 35 376-383 (2011) abstract
L. Bjerg, G. Madsen, B. Iversen, Enhanced thermoelectric properties in zinc antimonides Chemistry of Materials 23 3907-3914 (2011) abstract
J. von Pezold, L. Lymperakis, J. Neugebauer, Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides Acta Materialia 59 2969-2980 (2011) abstract
L. Ferrighi, G. Madsen, B. Hammer, Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces Journal of Chemical Physics 135 084704 (2011) abstract
N. A. W. Holzwarth, N. D. Lepley, Y. Du, Computer modeling of lithium phosphate and thiophosphate electrolyte materials Journal of Power Sources 196 6870-6876 (2011) abstract
H. Zheng, D. Wu, S. Xue, et al. Martensitic transformation in rapidly solidified Heusler Ni49Mn39Sn12 ribbons Acta Materialia 59 5692-5699 (2011) abstract
N. Moradi, F. Varnik, I. Steinbach, Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates Europhysics Letters 95 44003 (2011) abstract
E. J. McEniry, G. Madsen, J. Drain, et al. Tight-binding simulation of transition-metal alloys Journal of Physics: Condensed Matter 23 276004 (2011) abstract
I. Lopez-Galilea, S. Huth, S. G. Fries, et al. Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy Advanced Materials Research 278 247-252 (2011) abstract
T. Gebhardt, D. Music, M. Ekholm, et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys Journal of Physics: Condensed Matter 23 246003 (2011) abstract
I. Steinbach, O. Shchyglo, Phase-field modelling of microstructure evolution in solids: Perspectives and challenges Current Opinion in Solid State and Materials Science 15 87-92 (2011) abstract
B. Seiser, T. Hammerschmidt, A. Kolmogorov, et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases Physical Review B 83 224116 (2011) abstract
N. Moradi, M. Gross, F. Varnik, et al. Morphologies of small droplets on patterned hydrophobic substrates Modelling and Simulation in Materials Science and Engineering 19 45005 (2011) abstract
N. Masquelier, H. Zapolsky, W. Lefebvre, et al. Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography Solide State Phenomena 172-174 869-874 (2011) abstract
T. Krüger, F. Varnik, D. Raabe, Particle stress in suspensions of soft objects Philosophical Transactions of The Royal Society A 13 2414-2421 (2011) abstract
N. Ahmed, A. Hartmaier, Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures Acta Materialia 59 4323-4334 (2011) abstract
W. Gong, L. Zhang, H. Wei, et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples Progress in Natural Science: Materials International 21 221-226 (2011) abstract
T. Hammerschmidt, G. Madsen, J. Rogal, et al. From electrons to materials Physica Status Solidi B - Basic Solid State Physics 248 2213 (2011) abstract
B. Grabowski, T. Hickel, J. Neugebauer, Formation energies of point defects at finite temperatures Physica Status Solidi B 248 1295–1308 (2011) abstract
D. Psiachos, T. Hammerschmidt, R. Drautz, Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials Acta Materialia 59 4255-4263 (2011) abstract
S. Cui, W. Zhang, L. Zhang, et al. Assessment of atomic mobilities in fcc Cu-Ni-Zn alloys CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 231-241 (2011) abstract
M. A. Lodes, A. Hartmaier, M. Göken, et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations Acta Materialia 59 4264-4273 (2011) abstract
M. Gross, R. Adhikari, M. E. Cates, et al. Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method Philosophical Transactions of The Royal Society A 13 2274–2282 (2011) abstract
M. Lodes, A. Hartmaier, M. Göken, et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations Acta Materialia 59 4264-4273 (2011) abstract
D. Peter, F. Otto, T. Depka, et al. High temperature test rig for inert atmosphere miniature specimen creep testing Materialwissenschaft und Werkstofftechnik 42 493-499 (2011) abstract
C.-W. Cho, U. Preiss, C. Jungnickel, et al. Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution The Journal of Physical Chemistry B 115 6040-6050 (2011) abstract
W. Song, U. Prahl, W. Bleck, Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6 26. Aachener Stahlkolloquium 2011 29-35 (2011) abstract
J. Lian, N. Vajragupta, S. Münstermann, Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany (2011) abstract
K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt, et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties Physical Review B 83 195328 (2011) abstract
P. Kucharczyk, M. Sharaf, S. Münstermann, Influence of microstructure on fatigue crack growth in structural steel 26. Aachener Stahlkolloquium 2011 (2011) abstract
A. Udyansky, J. von Pezold, A. Dick, et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions Physical Review B 83 184112 (2011) abstract
F. Varnik, M. Gross, N. Moradi, et al. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations Journal of Physics: Condensed Matter 23 184112 (2011) abstract
W. Guo, I. Steinbach, C. Somsen, et al. On the effect of superimposed external stresses on the nucleation and growth of Ni4Ti3 particles: A parametric phase field study Acta Materialia 59 3287-3296 (2011) abstract
P. Uhlmann, F. Varnik, P. Truman, et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures Journal of Physics: Condensed Matter 23 184123 (2011) abstract
U. Preiss, S.P. Verevkin, T. Koslowski, et al. Going full circle: Phase-transition thermodynamics of ionic liquids Chemistry - A European Journal 17 6508-6517 (2011) abstract
W. Song, U. Prahl, W. Bleck, Atomic analysis on bainitic reaction in high-carbon steel 100Cr6 8th International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11) 84-86 (2011) abstract
G. Madsen, E. J. McEniry, R. Drautz, Optimized orthogonal tight-binding basis: Application to iron Physical Review B 83 184119 (2011) abstract
A. Abbasi, A. Dick, T. Hickel, et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Acta Materialia 59 3041-3048 (2011) abstract
P. Müller-Buschbaum, D. Magerl, R. Hengstler, et al. Structure and flow of droplets on solid surfaces Journal of Physics: Condensed Matter 23 184111 (2011) abstract
F. Otto, J. Frenzel, G. Eggeler, On the evolution of microstructure in oxygen-free high conductivity copper during thermo-mechanical processing using rotary swaging International Journal of Materials Research 102 363-370 (2011) abstract
M. Palumbo, T. Abe, S. G. Fries, et al. First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re Physical Review B 83 144109 (2011) abstract
W. Song, U. Prahl, W. Bleck, et al. Phase-field simulations of baintic phase transformation in 100Cr6 TMS 2011 - 140th Annual Meeting and Exhibition 417-425 (2011) abstract
F. Körmann, A. Dick, T. Hickel, et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals Physical Review B 83 165114 (2011) abstract
L. Zhang, I. Steinbach, Y. Du, Phase-field simulation of diffusion couples in the Ni-Al system International Journal of Materials Research 102 371-380 (2011) abstract
O. Dezellus, R. Arroyave, S. G. Fries, Thermodynamic modelling of the Ag-Cu-Ti ternary system International Journal of Materials Research 03 286-294 (2011) abstract
M. Prechtel, P. Leiva-Ronda, R. Janisch, et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models International Journal of Fracture 168 15-29 (2011) abstract
M. Gross, M. E. Cates, F. Varnik, et al. Langevin theory of fluctuations in the discrete Boltzmann equation Journal of Statistical Mechanics: Theory and Experiment 03 1742-5468 (2011) abstract
J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey, et al. Micro-shear deformation of pure copper Materialwissenschaft und Werkstofftechnik 42 219-223 (2011) abstract
F. Otto, J. Frenzel, G. Eggeler, On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper Journal of Alloys and Compounds 509 4073-4080 (2011) abstract
M. Friák, T. Hickel, F. Körmann, et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability Steel Research International 82 86-100 (2011) abstract
C. Begau, A. Hartmaier, E.P. George, et al. Atomistic processes of dislocation generation and plastic deformation during nanoindentation Acta Materialia 59 934-942 (2011) abstract
J. Zhao, Y. Du, L. Zhang, et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations Thermochimica Acta 529 74-79 (2011) abstract
W. Guo, R. Spatschek, I. Steinbach, An analytical study of the static state of multi-junctions in a multi-phase field model Physica D 240 382-388 (2011) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, et al. Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds Applied Physics Letters 98 081901-(1-3) (2011) abstract
B. Eidel, Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal Acta Materialia 59 1761-1771 (2011) abstract
R. Schultz, Mesoscale-modelling of pine tree nanowires Master Thesis Ruhr-Universität Bochum, Faculty of Physics and Astronomy abstract
I. Steinbach, M. Plapp, Pearlite revisited Continuum Mechanics and Thermodynamics 1 0935-1175 (2011) abstract
B. Seiser, R. Drautz, D. G. Pettifor, TCP phase predictions in Ni-based superalloys: Structure maps revisited Acta Materialia 59 749-763 (2011) abstract
M. Pouya, Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation Master Thesis Ruhr-Universität Bochum, Faculty of Science and Engineering abstract
E. Hristova, R. Janisch, R. Drautz, et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods Computational Materials Science 50 1088-1096 (2011) abstract
S. G. Ayodele, F. Varnik, D. Raabe, Lattice Boltzmann study of pattern formation in reaction-diffusion systems Physical Review E 83 14 (2011) abstract
P. Wang, J. Zhao, Y. Du, et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems International Journal of Materials Research 102 6-16 (2011) abstract
T. Böhme, T. Hammerschmidt, R. Drautz, et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior Thermodynamics - Kinetics of Dynamic Systems INTECH, RIJEKA, CROATIA 129-164 (2011) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. First-principles calculations of doped elements on electromigration of Bi The Chinese Journal of Nonferrous Metals 21 875 (2011) abstract
M. Gross, N. Moradi, G. Zikos, et al. Shear stress in nonideal fluid lattice Boltzmann simulations Physical Review E 83 17701 (2011) abstract
Export to BibTEX
