The effect of impurity niobium on diffusion of self-interstitial atom and self-diffusion by interstitial mechanism in zirconium: an atomistic simulation

Abstract

The effect of niobium on diffusion of self-interstitial atom and self-diffusion by interstitial mechanism has been simulated by the molecular dynamics method in zirconium at a temperature up to 1000 K. It has been shown that even a small amount of niobium impurity in the HCP Zr matrix entails significant qualitative and quantitative changes in the diffusion coefficient of a self-interstitial atom and self-diffusion by the interstitial mechanism.

Keywords

• molecular dynamics
• zirconium
• niobium
• SIA
• diffusion