Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

17Citations
Citations of this article
49Readers
Mendeley users who have this article in their library.

This article is free to access.

Abstract

The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21...GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30...GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.

Cite

CITATION STYLE

APA

Peng, Q., Ji, W., Lian, J., Chen, X. J., Huang, H., Gao, F., & De, S. (2014). Pressure effect on stabilities of self-Interstitials in HCP-Zirconium. Scientific Reports, 4. https://doi.org/10.1038/srep05735

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free