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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
1722015
First-principles investigation of hydrogen interaction with TiC precipitates in -Fe
D Di Stefano, R Nazarov, T Hickel, J Neugebauer, M Mrovec, C Elsässer
Physical Review B 93 (18), 184108, 2016
1592016
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
1582004
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
1572004
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—Condensed Matter and Materials Physics 75 (10), 104119, 2007
1562007
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
1522021
Magnetic bond-order potential for iron
M Mrovec, D Nguyen-Manh, C Elsässer, P Gumbsch
Physical review letters 106 (24), 246402, 2011
1212011
Structure, stability, and electronic properties of and interfaces
JM Albina, M Mrovec, B Meyer, C Elsässer
Physical Review B—Condensed Matter and Materials Physics 76 (16), 165103, 2007
1082007
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
1062009
Schottky barriers at transition-metal/ interfaces
M Mrovec, JM Albina, B Meyer, C Elsässer
Physical Review B—Condensed Matter and Materials Physics 79 (24), 245121, 2009
942009
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
802008
Efficient parametrization of the atomic cluster expansion
A Bochkarev, Y Lysogorskiy, S Menon, M Qamar, M Mrovec, R Drautz
Physical Review Materials 6 (1), 013804, 2022
712022
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
702016
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
672004
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
652015
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
652014
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
632019
Bond order potentials for fracture, wear, and plasticity
L Pastewka, M Mrovec, M Moseler, P Gumbsch
MRS bulletin 37 (5), 493-503, 2012
632012
Density functional theory calculations of iron-vanadium carbide interfaces and the effect of hydrogen
SE Restrepo, D Di Stefano, M Mrovec, AT Paxton
International Journal of Hydrogen Energy 45 (3), 2382-2389, 2020
522020
Parameterization of tight-binding models from density functional theory calculations
A Urban, M Reese, M Mrovec, C Elsässer, B Meyer
Physical Review B—Condensed Matter and Materials Physics 84 (15), 155119, 2011
522011
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