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2012
T. Klaver, G. Madsen, R. Drautz. A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes. Intermetallics, 31, 137-144, (2012)
D. Psiachos, T. Hammerschmidt, R. Drautz. Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series. Computational Materials Science, 65, 235-238, (2012)
M. Gross, F. Varnik. Critical dynamics of an isothermal compressible nonideal fluid. Physical Review E, 86, 061119, (2012)
I. Opahle, G. Madsen, R. Drautz. High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14, 16197–16202, (2012)
V. Chikkadi, S. Mandal, B. Nienhuis et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses . EPL Journal, 100, 56001, (2012)
Y. Ouyang, X. Tong, C. Li et al. Thermodynamic and physical properties of FeAl and Fe₃Al: an atomistic study by EAM simulation. Physica B, 407, 4530-4536, (2012)
I. Lopez-Galilea, S. Huth, S. Fries et al. Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94. Metallurgical and Materials Transactions A, 43, 5153–5164, (2012)
P. Engels, A. Ma, A. Hartmaier. Continuum simulation of the evolution of dislocation densities during nanoindentation. International Journal of Plasticity, 38, 159-169, (2012)
Y. Du, J. Rogal, R. Drautz. Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study. Physical Review B, 86, 174110, (2012)
O. Shchyglo, U. Salman, A. Finel. Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory. Acta Materialia, 60, 6784–6792, (2012)
M. Gross, F. Varnik. Spreading dynamics of nanodrops: A lattice Boltzmann study. International Journal of Modern Physics C, 25, 7, (2012)
R. Fechner, M. Stratmann, R. Gößling et al. The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus). Journal of Anatomy, 222, 305 - 312, (2012)
J. Zhang, T. Sun, Y.D. Yan et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu. Journal of Applied Physics, 112, 073526, (2012)
N. Hatcher, G. Madsen, R. Drautz. DFT-based tight-binding modeling of iron-carbon. Physical Review B, 86, 155115, (2012)
T. Hickel, M. Uijttewaal, A. Al-Zubi et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys. Advanced Engineering Materials, 14, 547-561, (2012)
C. Begau. Characterization of crystal defects during molecular dynamics simulations of mechanical deformation. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Mahajan, A. Hartmaier. Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations. Physical Review E, 86, 021802, (2012)
B. Reinholz, S. Brinckmann. Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue. International Journal of Fatigue, 41, 72-82, (2012)
C. Hüter, G. Boussinot, E. Brener et al. Solidification in syntectic and monotectic systems. Physical Review E, 86, 021603, (2012)
X. Pang, N. Ahmed, R. Janisch et al. The mechanical shear behavior of Al single crystals and grain boundaries. Journal of Applied Physics, 112, 023503, (2012)
J. Zhang, T. Sun, A. Hartmaier et al. Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation. Computational Materials Science, 59, 14-21, (2012)
M. Schick, B. Hallstedt, A. Glensk et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 37, 77-86, (2012)
L. Bjerg, G. Madsen, B. Iversen. Ab initio calculations of intrinsic point defects in ZnSb. Chemistry of Materials, 24, 2111−2116, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed continuum model for body centered cubic iron. Actra Materialia, 60, 3894-3901, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed crystal plasticity model for body-centered cubic iron. Acta Materialia, 60, 3894–3901, (2012)
M. Gross, F. Varnik. Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method. Physical Review E, 85, 056707, (2012)
I. Steinbach, L. Zhang, M. Plapp. Phase-field model with finite interface dissipation. Acta Materialia, 60, 2689-2701, (2012)
L. Zhang, I. Steinbach. Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys. Acta Materialia, 60, 2702-2710, (2012)
U. Aydin, L. Ismer, T. Hickel et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles. Physical Review B, 85, 155144, (2012)
S. Sandlöbes, M. Friák, S. Zäfferer et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys. Acta Materialia, 60, 3011-3021, (2012)
R. Nazarov, T. Hickel, J. Neugebauer. Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes. Physical Review B, 85, 144118, (2012)
R. Darvishi Kamachali, I. Steinbach. 3-D phase-field simulation of grain growth: topological analysis versus mean-field approximations. Acta Materialia, 60, 2719-2728, (2012)
N. Vajragupta, V. Uthaisangsuk, B. Schmaling et al. A micromechanical damage simulation of dual phase steels using XFEM. Computational Materials Science , 54, 271-279, (2012)
F. Körmann, A. Dick, B. Grabowski et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron. Physical Review B, 85, 125104, (2012)
S. Mandal, M. Gross, D. Raabe et al. Heterogeneous shear in hard sphere glasses. Physical Review Letters, 108, 098301, (2012)
A. Hartmaier. Large-scale molecular dynamics studies and scale-briding models for deformation and failure of materials. Hierarchical Methods for Dynamics in Complex Molecular Systems, 10, 107-114, (2012)
A. Monas. Modeling of phase change materials for nonvolatile data storage using GPU simulations. Master Thesis, Ruhr-Universität Bochum, (2012)
F. Otto, E. Payton, J. Frenzel et al. The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance. Journal of Materials Science, 47, 2915-2927, (2012)
T. Hickel, B. Grabowski, F. Körmann et al. Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed matter, 24, 053202, (2012)
Y. Du, L. Zhang, S.L. Cui et al. Atomic mobilities and diffusivities in Al alloys. Science China - Technological Science, 55, 306-328, (2012)
L. Zhu, M. Friák, A. Dick et al. First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys. Acta Materialia, 60, 1594-1602, (2012)
P. Söderlind, B. Grabowski, L. Yang et al. High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory. Physical Review B, 85, 060301, (2012)
Y. Gao, N. Zhou, F. Yang et al. P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys. Acta Materialia, 60, 1514-1527, (2012)
L. Zhang, Y. Du, H.H. Xu et al. Thermodynamic description of the Mn-Si-Zn system. Science China - Technological Science, 55, 475-483, (2012)
V. Arima, M. Iurlo, L. Zoli et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes. Nanoscale, 4, 813-823, (2012)
D. Holec, M. Friák, J. Neugebauer et al. Trends in the elastic response of binary early transition metal nitrides. Physical Review B, 85, 064101, (2012)
J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al.. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B , 85, 054109, (2012)
J. Zhang, W. Yujie, S. Tao et al. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B, 85, 5, (2012)
Y. S. Lin, M. Čák, V. Paidar et al. Why is the slip direction different in different B2 alloys?. Acta Materialia, 60, 881-888, (2012)
C.W. Cho, C. Jungnickel, S. Stolte et al. Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials. ChemPhysChem, 13, 780–787, (2012)
B. Schmaling. Determination of plastic material properties on different length scales by indentation techniques and inverse analyses. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Korbmacher. Dual scale modeling of hydrogen embrittlement. Master Thesis, Ruhr-University Bochum, (2012)
A. Ma, A. Hartmaier. Scale bridging modeling of plastic deformation and damage initiation in polycrystals. Polycrystalline materials - theoretical and practical aspects, 3-26, (2012)
T. Hammerschmidt, B. Seiser, M. Čák et al. Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure. Superalloys 2012, 135-142, (2012)
Y. Tang, Y. Du, L. Zhang et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy. Thermochimica Acta, 527, 131-142, (2012)
C. Begau, J. Hua, A. Hartmaier. A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations. Journal of the Mechanics and Physics of Solids, 60, 711-722, (2012)
S. Brinckmann, D. Mahajan, A. Hartmaier. A scheme to combine molecular dynamics and dislocation dynamics . Modelling and Simulation in Materials Science and Engineering, 20, 045001, (2012)
B. Schmaling, A. Hartmaier. Determination of plastic material properties by analysis of residual imprint geometry of indentation. Journal of Materials Research, 27, 2167-2177, (2012)
F. Otto, G. B. Viswanathan, E. Payton et al. On the effect of grain boundary segregation on creep and creep rupture. Acta Materialia, 60, 2982–2998, (2012)
B. Seiser, T. Hammerschmidt, R. Drautz et al. TCP phase stability in Ni-based superalloys. Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012)