New interatomic potentials for studying the behavior of noble gas atoms in tungsten

摘要: To study the behavior of noble gas atoms (He, Ne and Ar) in bulk tungsten, new DFT-based potentials for W–He, W–Ne W–Ar interactions were developed by fitting results obtained from density functional theory calculations. The adopt embedded atom method (EAM) formalism, “s-band model” is used to describe many-body between each its neighboring W atoms. These reproduce formation energies point defects migration barriers single simulations using these successfully predict that tetrahedral interstitial site more stable than octahedral X (= He, or interstitials. Based on potentials, binding a with Xn Xn–Vacancy clusters diffusion properties studied molecular dynamics (MD) simulations. present indicate are good agreement DFT increase both atomic radius gases size clusters.