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Matous Mrovec
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First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
D Di Stefano, M Mrovec, C Elsässer
Acta Materialia 98, 306-312, 2015
1582015
Bond-order potential for simulations of extended defects in tungsten
M Mrovec, R Gröger, AG Bailey, D Nguyen-Manh, C Elsässer, V Vitek
Physical Review B 75 (10), 104119, 2007
1542007
Bond-order potential for molybdenum: Application to dislocation behavior
M Mrovec, D Nguyen-Manh, DG Pettifor, V Vitek
Physical Review B 69 (9), 094115, 2004
1532004
Influence of non-glide stresses on plastic flow: from atomistic to continuum modeling
V Vitek, M Mrovec, JL Bassani
Materials Science and Engineering: A 365 (1-2), 31-37, 2004
1462004
First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe
D Di Stefano, R Nazarov, T Hickel, J Neugebauer, M Mrovec, C Elsässer
Physical Review B 93 (18), 184108, 2016
1322016
Magnetic bond-order potential for iron
M Mrovec, D Nguyen-Manh, C Elsässer, P Gumbsch
Physical review letters 106 (24), 246402, 2011
1132011
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
Y Lysogorskiy, C Oord, A Bochkarev, S Menon, M Rinaldi, ...
npj computational materials 7 (1), 97, 2021
1122021
Structure, stability, and electronic properties of Sr Ti O 3∕ La Al O 3 and Sr Ti O 3∕ Sr Ru O 3 interfaces
JM Albina, M Mrovec, B Meyer, C Elsässer
Physical Review B 76 (16), 165103, 2007
1072007
The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals
SL Dudarev, JL Boutard, R Lässer, MJ Caturla, PM Derlet, M Fivel, CC Fu, ...
Journal of Nuclear Materials 386, 1-7, 2009
1002009
Schottky barriers at transition-metal/ interfaces
M Mrovec, JM Albina, B Meyer, C Elsässer
Physical Review B 79 (24), 245121, 2009
922009
Atomistic simulations of interactions between the 1/2⟨ 111⟩ edge dislocation and symmetric tilt grain boundaries in tungsten
Y Cheng, M Mrovec, P Gumbsch
Philosophical Magazine 88 (4), 547-560, 2008
792008
Effects of non-glide stresses on the plastic flow of single and polycrystals of molybdenum
V Vitek, M Mrovec, R Gröger, JL Bassani, V Racherla, L Yin
Materials Science and Engineering: A 387, 138-142, 2004
652004
Potential-induced degradation in solar cells: Electronic structure and diffusion mechanism of sodium in stacking faults of silicon
B Ziebarth, M Mrovec, C Elsässer, P Gumbsch
Journal of applied physics 116 (9), 2014
642014
Hydrogen diffusion and trapping in Ti-modified advanced high strength steels
N Winzer, O Rott, R Thiessen, I Thomas, K Mraczek, T Höche, L Wright, ...
Materials & Design 92, 450-461, 2016
622016
Bond order potentials for fracture, wear, and plasticity
L Pastewka, M Mrovec, M Moseler, P Gumbsch
MRS bulletin 37 (5), 493-503, 2012
602012
First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel
D Di Stefano, M Mrovec, C Elsässer
Physical Review B 92 (22), 224301, 2015
592015
Parameterization of tight-binding models from density functional theory calculations
A Urban, M Reese, M Mrovec, C Elsässer, B Meyer
Physical Review B 84 (15), 155119, 2011
522011
Ionic Conductivity and Its Dependence on Structural Disorder in Halogenated Argyrodites Li6PS5X (X = Br, Cl, I)
AR Stamminger, B Ziebarth, M Mrovec, T Hammerschmidt, R Drautz
Chemistry of Materials 31 (21), 8673-8678, 2019
502019
Interstitial iron impurities at grain boundaries in silicon: A first-principles study
B Ziebarth, M Mrovec, C Elsässer, P Gumbsch
Physical Review B 91 (3), 035309, 2015
462015
Theoretical investigation of {1 1 0} generalized stacking faults and their relation to dislocation behavior in perovskite oxides
P Hirel, P Marton, M Mrovec, C Elsässer
Acta materialia 58 (18), 6072-6079, 2010
462010
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