摘要
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 modeling.Herein,we employ structural relaxations from the AFLOWdatabase to train moment tensor potentials(MTPs)for four carbide systems:CHfTa,CHfZr,CMoW,and CTaTi.The resulting MTPs are used to relax~6300 random symmetric structures,and are subsequently improved via active learning to generate robust potentials(RP)that can relax a wide variety of structures,and accurate potentials(AP)designed for the relaxation of low-energy systems.This protocol is shown to yield convex hulls that are indistinguishable from those predicted by AFLOWfor the CHfTa,CHfZr,and CTaTi systems,and in the case of the CMoW system to predict thermodynamically stable structures that are not found within AFLOW,highlighting the potential of the employed protocol within crystal structure prediction.Relaxation of over three hundred(Mo1−xWx)C stoichiometry crystals first with the RP then with the AP yields formation enthalpies that are in excellent agreement with those obtained via DFT.
基金
sponsored by the Office of Naval Research(Naval Research contract N00014-21-1-2515)for their financial support of this work.
