A many body potential for α-Zr. Application to defect properties

Abstract

An embedded atom model (EAM) interatomic potential that reproduces room temperature elastic behavior for α-Zr is developed. At variance with previous potentials from the literature, the present one predicts a self-interstitial relaxation volume consistent with the relatively low measured value. A critical review of results for static and dynamic properties of point defects is undertaken by comparing with predictions from other potentials and with experimental findings. This survey allows us to conclude that most well fitted EAM potentials give low vacancy migration energies and a basal crowdion as the stable interstitial configuration with fast 1D migration.