Axial ratio dependence of the stability of self-interstitials in HCP structures

doi:10.1016/J.JNUCMAT.2013.02.013

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Finding

The axial ratio is found to dominate the relative stability of SIAs over volumetric strains.

Paper

Axial ratio dependence of the stability of self-interstitials in HCP structures

Citations: 10

2013

Full text

Abstract

We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones.

Authors

Q. Peng, W. Ji, Han-Chen Huang

Journal

Journal of Nuclear Materials

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