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

Abstract

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

Acknowledgements

This work is part of the REVE (virtual reactor) project. The research was supported by the C.I.N.E.S. and I.D.R.I.S. French national computational centres as well as by the C.R.I. of the U.S.T.L. supported by the Fonds Européens de Développement Régional. It was partially funded by the European EURATOM SIRENA project No. SIR1-CT-2001-20137. Part of this work was done on the supercomputers at CEA Grenoble in the framework of an EDF-CEA contract.