19 citations · 29 across the 4 of their papers we have counts for
3 papers · 1 filter
Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
Josiah Roberts, Biswas Rijal, Simon Divilov +6
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic…
A priori procedure to establish spinodal decomposition in alloys
Simon Divilov, Hagen Eckert, Cormac Toher +10
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temper…
Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation
Samuel E. Daigle, Stefano Curtarolo, William G. Fahrenholtz +4
Using first principles calculations, {111} intrinsic stacking fault (ISF) energies in Group IVB, VB, and VIB high-entropy transition metal carbides are shown to be predictable from…