Effects of Nb concentration and temperature on generalized stacking fault energy of Zr–Nb alloys by molecular dynamics simulations

Abstract

Abstract The effects of Nb concentration and temperature on the generalized stacking fault energy (GSFE) of basal, prismatic I, pyramidal I and II plane for Zr-Nb alloys are investigated by molecular dynamics simulations (MD). The stable and unstable SFEs of different slip systems show no significant change with the increasing Nb concentration (0, 0.5, 1.0, 1.5, 2.0, and 2.5 at.%) in Zr-Nb alloys at 0 K. Basal, pyramidal I and II planes slip of Zr-Nb alloys prefer to deform by full dislocation with the temperature increases. Additionally, plastic deformation anisotropy of Zr-Nb alloy is improved with the increasing temperature using both embedded atom method (EAM) and angular-dependent potentials (ADP). The present work provides a theoretical basis for understanding enhanced plasticity of Zr-Nb alloys under finite temperature.