Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2018{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Möller, J.J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.
Journal Article
2017Development of bond-order potentials for BCC transition metals
Vitek, V.; Lin, Y.-S.; Mrovec, M.
Conference Paper
2016Bond-order potential for magnetic body-centered-cubic iron and its transferability
Lin, Y.-S.; Mrovec, M.; Vitek, V.
Journal Article
2016First principles characterisation of brittle transgranular fracture of titanium hydrides
Olsson, P.A.T.; Mrovec, M.; Kroon, M.
Journal Article
2016First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe
Stefano, D. di; Nazarov, R.; Hickel, T.; Neugebauer, J.; Mrovec, M.; Elsässer, C.
Journal Article
2016Hydrogen diffusion and trapping in Ti-modified advanced high strength steels
Winzer, N.; Rott, O.; Thiessen, R.; Thomas, I.; Mraczek, K.; Höche, T.; Wright, L.; Mrovec, M.
Journal Article
2016Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding
Yi-Shen, L.; Mrovec, M.; Vitek, V.
Journal Article
2015Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in alpha-iron
Seif, D.; Po, G.; Mrovec, M.; Lazar, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
Stefano, D. di; Mrovec, M.; Elsässer, C.
Journal Article
2015First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel
Stefano, D. di; Mrovec, M.; Elsässer, C.
Journal Article
2015Influence of dislocation strain fields on the diffusion of interstitial iron impurities in silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Interstitial iron impurities at cores of dissociated dislocations in silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Interstitial iron impurities at grain boundaries in silicon: A first-principles study
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2015Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate
Shimada, T.; Wang, J.; Ueda, T.; Uratani, Y.; Arisue, K.; Mrovec, M.; Elsässer, C.; Kitamura, T.
Journal Article
2015Multiferroic vacancies at ferroelectric PbTiO3 surfaces
Shimada, T.; Wang, J.; Araki, Y.; Mrovec, M.; Elsasser, C.; Kitamura, T.
Journal Article
2015Multiscale simulation of plasticity in bcc metals
Weygand, D.; Mrovec, M.; Hochrainer, T.; Gumbsch, P.
Journal Article
2015Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems
Gehrmann, J.; Pettifor, D.G.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Drautz, R.
Journal Article
2015Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO3
Hirel, P.; Mark, A.F.; Castillo-Rodriguez, M.; Sigle, W.; Mrovec, M.; Elsässer, C.
Journal Article
2014Coarse graining and localized plasticity between sliding nanocrystalline metals
Romero, P.A.; Järvi, T.T.; Beckmann, N.; Mrovec, M.; Moseler, M.
Journal Article
2014Industrially-relevant multiscale modelling of hydrogen assisted degradation
Winzer, N.; Stefano, D. di; Mrovec, M.; Katzarov, I.; Paxton, A.
Conference Paper
2014Multiscale approaches to hydrogen-assisted degradation of metals
Winzer, N.; Mrovec, M.
Journal Article
2014A new method for development of bond-order potentials for transition bcc metals
Lin, Y.-S.; Mrovec, M; Vitek, V.
Journal Article
2014Potential-induced degradation in solar cells: Electronic structure and diffusion mechanism of sodium in stacking faults of silicon
Ziebarth, B.; Mrovec, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2013Atomistic aspects of 1/2(1 1 1) screw dislocation behavior in alpha-iron and the derivation of microscopic yield criterion
Chen, Z.M.; Mrovec, M.; Gumbsch, P.
Journal Article
2012Atomistic simulation study of 110 dislocations in strontium titanate
Hirel, P.; Mrovec, M.; Elsässer, C.
Journal Article
2012Bond order potentials for fracture, wear, and plasticity
Pastewka, L.; Mrovec, M.; Moseler, M.; Gumbsch, P.
Journal Article
2012Thermal fatigue - Materials modeling
Siegele, D.; Fingerhuth, J.; Mrovec, M.; Schuler, X.; Utz, S.; Fischaleck, M.; Scholz, A.; Oechsner, M.; Vormwald, M.; Bauerbach, K.; Schlitzer, T.; Rudolph, J.; Willuweit, A.
Conference Paper
2011Development of orthogonal tight-binding models for Ti-C and Ti-N systems
Margine, E.R.; Kolmogorov, A.N.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.; Drautz, R.; Pettifor, D.G.
Journal Article
2011Dislocation-vacancy interactions in tungsten
Chen, Z.M.; Mrovec, M.; Gumbsch, P.
Journal Article
2011Magnetic bond-order potential for iron
Mrovec, M.; Nguyen-Manh, D.; Elsässer, C.; Gumbsch, P.
Journal Article
2011Parameterization of tight-binding models from density functional theory calculations
Urban, A.; Reese, M.; Mrovec, M.; Elsässer, C.; Meyer, B.
Journal Article
2010Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P.
Conference Paper, Journal Article
2010Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides
Hirel, P.; Marton, P.; Mrovec, M.; Elsässer, C.
Journal Article
2009Atomistic simulations of lattice defects in tungsten
Mrovec, M.; Elsässer, C.; Gumbsch, P.
Conference Paper
2009The EU programme for modelling radiation effects in fusion reactor materials
Dudarev, S.L.; Boutard, J.-L.; Lässer, R.; Caturla, M.J.; Derlet, P.M.; Fivel, M.; Fu, C.-C.; Lavrentiev, M.Y.; Malerba, L.; Mrovec, M.; Nguyen-Manh, D.; Nordlund, K.; Perlado, M.; Schäublin, R.; Swygenhoven, H. van; Terentyev, D.; Wallenius, J.; Weygand, D.; Willaime, F.
Journal Article, Conference Paper
2009Schottky barriers at transition-metal/SrTiO3(001) interfaces
Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C.
Journal Article
2008Atomistic modeling of the interaction between dislocation and vacancy in tungsten
Chen, Z.; Mrovec, M.; Weygand, D.; Gumbsch, P.
Conference Paper
2008Atomistic simulations of interactions between the 1/2(111) edge dislocation and symmetric tilt grain boundaries in tungsten
Cheng, Y.; Mrovec, M.; Gumbsch, P.
Journal Article
2008Crack nucleation at the Sigma 9(2(2)over-bar1) symmetrical tilt grain boundary in tungsten
Cheng, Y.; Mrovec, M.; Gumbsch, P.
Journal Article, Conference Paper
2008Dislocation driven problems in atomistic modelling of materials
Nguyen-Manh, D.; Mrovec, M.; Fitzgerald, S.P.
Journal Article
2007Atomistic modeling of hydrocarbon systems using analytic bond-order potentials
Mrovec, M.; Moseler, M.; Elsässer, C.; Gumbsch, P.
Journal Article
2007Bond-order potential for simulations of extended defects in tungsten
Mrovec, M.; Gröger, R.; Bailey, A.G.; Nguyen-Manh, D.; Elsässer, C.; Vitek, V.
Journal Article
2007Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces
Albina, J.-M.; Mrovec, M.; Meyer, B.; Elsässer, C.
Journal Article
2006Atomistic simulations of dislocation-grain-boundary interactions in tungsten
Mrovec, M.; Cheng, Y.; Elsässer, C.; Gumbsch, P.
Conference Paper
2006Dislocation interaction with the local stress field of a 9 tilt grain boundary in body centred cubic tungsten
Cheng, Y.; Mrovec, M.; Gumbsch, P.
Conference Paper
2006A study of the semi-coherent ceramic SrTiO3/SrZrO3 interface by firstprinciples DFT calculations
Albina, J.M.; Mrovec, M.; Meyer, B.; Elsässer, C.
Conference Paper
2005A bond-order potential incorporating analytic screening functions for the molybdenum silicides
Cawkwell, M.J.; Mrovec, M.; Nguyen-Manh, D.; Pettifor, D.G.; Vitek, V.
Conference Paper
2005Dislocations in materials with mixed covalent and metallic bonding
Nguyen-Manh, D.; Cawkwell, M.J.; Gröger, R.; Mrovec, M.; Porizek, R.; Pettifor, D.G.; Vitek, V.
Conference Paper, Journal Article
2003Never ending sage of a simple boundary
Mrovec, M.; Ochs, T.; Elsässer, C.; Vitek, V.; Nguyen-Manh, D.; Pettifor, D.G.
Journal Article