2011
Atrash, F.; Hashibon, A.; Gumbsch, P.; Sherman, D.; Phonon emission induced dynamic fracture phenomena; Physical Review Letters 106/8 (2011) 085502 1-4 Link
Chen, Z.M.; Mrovec, M.; Gumbsch, P.; Dislocation-vacancy interactions in tungsten; Modelling and Simulation in Materials Science and Engineering 19/7 (2011) 074002 1-14 Link
Erünal, E.; Jakes, P.; Körbel, S.; Acker, J.; Kungl, H.; Elsässer, C.; Hoffmann, M.J.; Eichel, R.-A.; CuO-doped NaNbO(3) antiferroelectrics: Impact of aliovalent doping and nonstoichiometry on the defect structure and formation of secondary phases; Physical Review B 84/18 (2011) 184113 1-11 Link
Hashibon, A.; Elsässer, C.; First-principles density functional theory study of native point defects in Bi(2) Te(3); Physical Review B 84/14 (2011) 144117 1-9 Link
Jin, Z. H.; Dunham, S. T.; Gleiter, H.; Hahn, H.; Gumbsch, P.; A universal scaling of planar fault energy barriers in face-centered cubic metals; Scripta Materialia 64/7 (2011) 605-608 Link
Kauffmann, Y.; Oh, S.H.; Koch, C.T.; Hashibon, A.; Scheu, C.; Rühle, M.; Kaplan, W.D.; Quantitative analysis of layering and in-plane structural ordering at an alumina-aluminum solid-liquid interface; Acta Materialia 59/ 11 (2011) 4378-4386 Link
Körbel, S.; Elsässer, C.; Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate; Physical Review B 84/1 (2011) 14109 1-8 Link
Körbel, S.; Elsässer, C.; Cu substitutionals and defect complexes in the lead-free ferroelectric knn; High Performance Computing in Science and Engineering '10, Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010; Nagel, W.E.; Kröner, D.B.; Resch, M.M. (Hrsg.); Springer Berlin, Heidelberg (2011) 181-188 Link
Körner, W.; Bristowe, P.D.; Elsässer, C.; Density functional theory study of stoichiometric and nonstoichiometric, ZnO grain boundaries; Physical Review B 84/20 (2011) 045305 1-6 Link
Körner, W.; Elsässer, C.; Density functional theory study of dopants in polycrystalline TiO2; Physical Review B 83/20 (2011) 205315 1-11 Link
Körner, W.; Elsässer, C.; Density functional theory study for polycrystalline ZnO doped with Si or NbM; Physical Review B 83/20 (2011) 205306 1-6 Link
Margine, E.R.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Drautz, R.; Pettifor, D.G.; Development of orthogonal tight-binding models for Ti-C and Ti-N systems; Physical Review B 84/15 (2011) 155120 1-10 Link
Marton, P.; Elsässer, C.; Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3 from first principles; Physical Review 83/2 (2011) 020106 1-4 Link
Marton, P.; Elsässer, C.; First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O(3); Physica Status Solidi B 248/10 (2011) 2222-2228 Link
Marton, P.; Shimada, T.; Kitamura, T.; Elsässer, C.; First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3; Physical Review B 83/6 (2011) 064110 1-8 Link Link
Mrovec, M.; Elsässer, C.; Gumbsch, P.; Atomistic simulations of lattice defects in tungsten; International Journal of Refractory Metals and Hard Materials 28/6 (2010) 698-702 Link
Mrovec, M.; Nguyen-Manh, D.; Elsässer, C.; Gumbsch, P.; Magnetic bond-order potential for iron; Physical Review Letters 10/24 (2011) 246402 1-4 Link
Paxton, A.T.; Elsässer, C.; Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models; Physical Review B 82/23 (2010) 235125 1-15 Link
Shimada, T.; Wang, X.; Tomoda, S.; Marton, P.; Elsässer, C.; Kitamura, T.; Coexistence of rectilinear and vortex polarizations at twist boundaries in ferroelectric PbTiO(3) from first principles; Physical Review 83/9 (2011) 094121 1-9 Link
Ulrich, C.M.; Hashibon, A.; Svoboda, J.; Elsässer, C.; Helm, D.; Riedel, H.; Diffusion kinetics in aluminium-gold bond contacts from first-principles density functional calculations; Acta Materialia 59/20 (2011) 7634-7644 Link
Urban, A.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Parameterization of tight-binding models from density functional theory calculations; Physical Review B 84/15 (2011) 155119 1-11 Link
Völker, B.; Marton, P.; Elsässer, C.; Kamlah, M.; Multiscale modeling for ferroelectric materials: A transition from the atomic level to phase-field modeling; Continuum Mechanics and Thermodynamics 23/5 (2011) 435-451 Link
nach oben