Energetics and diffusion of point defects in Au/Ag metals: A molecular dynamics study*

Abstract

To reveal the potential aging mechanism for self-irradiation in Pu–Ga alloy, we choose Au–Ag alloy as its substitutional material in terms of its mass density and lattice structure. As a first step for understanding the microscopic behavior of point defects in Au–Ag alloy, we perform a molecular dynamics (MD) simulation on energetics and diffusion of point defects in Au and Ag metal. Our results indicate that the octahedral self-interstitial atom (SIA) is more stable than the tetrahedral SIA. The stability sequence of point defects for He atom in Au/Ag is: substitutional site > octahedral interstitial site > tetrahedral interstitial site. The He–V cluster ( He n V m , V denotes vacancy) is the most stable at n = m. For the mono-vacancy diffusion, the MD calculation shows that the first nearest neighbour (1NN) site is the most favorable site on the basis of the nudged elastic band (NEB) calculation, which is in agreement with previous experimental data. There are two peaks for the second nearest neighbour (2NN) and the third nearest neighbour (3NN) diffusion curve in octahedral interstitial site for He atom, indicating that the 2NN and 3NN diffusion for octahedral SIA would undergo an intermediate defect structure similar to the 1NN site. The 3NN diffusion for the tetrahedral SIA and He atom would undergo an intermediate site in analogy to its initial structure. For diffusion of point defects, the vacancy, SIA, He atom and He–V cluster may have an analogous effect on the diffusion velocity in Ag.