Estimation of vacancy migration energy and mean energy path in a single crystal hcp zirconium by MD simulations

Abstract

In the present work, we have estimated the vacancy migration energy in a single crystal of hcp Zr and also determined the mean energy path for this transition using molecular dynamics based simulations. The vacancy migration energy is estimated to be about 1.02 eV, which is quite close to the experimental and DFT data for hcp-Zr.

Keywords

• Vacancy migration
• Zr
• MEP
• molecular dynamics simulations