6 citations · 18 across the 11 of their papers we have counts for
3 papers · 1 filter
Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials
Miroslav Lebeda, Jan Drahokoupil, Veronika Mazáčová +1
Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computation…
SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
Miroslav Lebeda, Jan Drahokoupil, Petr Vlčák +2
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most…
Lattice Parameters and Bulk Modulus of SrTiMnO Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation
Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba +4
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTiMn$_{\mathit{x}}…