Ab initio atomic-scale determination of point-defect structure in hcp zirconium

摘要: Microstructure evolution under irradiation is very sensitive to point defects mobility. Here we present state-of-the-art ab initio calculations of the structure (vacancy and self-interstitial atoms; SIAs) in hexagonal zirconium. Contrary previous results obtained using empirical potentials, found that octahedral configuration should be most stable SIA, immediately followed by basal crowdion, three structures having close formation energy.