Browsing Computational File Repository by Author "Choudhary, Kamal"
Now showing items 1-2 of 2
-
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Choudhary, Kamal; Congo, Faical; Becker, Chandler; Tavazza, FrancescaClassical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of ... -
Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
Wang, Peisheng; Peters, Matthew C.; Kattner, Ursula R.; Choudhary, Kamal; Olson, Gregory B (2019-11)Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ...