Jump to main content
Jump to site search

Issue 76, 2016, Issue in Progress
Previous Article Next Article

A first-principles study of the avalanche pressure of alpha zirconium

Author affiliations

Abstract

We investigate the stability of a monovacancy in alpha zirconium under various strains and pressures by examining the vacancy formation energy through first-principles calculations. There is a maximum formation energy of 2.35 eV under uniaxial strain corresponding to a c/a ratio of 1.75. Under volumetric strain, the formation energy increases as the strain increases. The formation energy as a function of the volumetric stress or pressure was also examined, with a minimum value of 2.00 eV at zero pressure. Using the equations of state method, we find that the formation volume of the vacancies decreases as the pressure increases, with a value of 0.6 unit-atom-volume at zero pressure. The formation enthalpy increases monotonically as the pressure increases. We predict that the avalanche pressure of alpha zirconium is −15 GPa, where vacancy formation is exothermic, causing avalanche swelling and the failure of the material.

Graphical abstract: A first-principles study of the avalanche pressure of alpha zirconium

Back to tab navigation

Article information


Submitted
27 May 2016
Accepted
15 Jul 2016
First published
15 Jul 2016

RSC Adv., 2016,6, 72551-72558
Article type
Paper

A first-principles study of the avalanche pressure of alpha zirconium

Q. Peng, W. Ji, J. Lian, F. Gao, S. Peng, H. Huang and S. De, RSC Adv., 2016, 6, 72551
DOI: 10.1039/C6RA13752K

Social activity

Search articles by author

Spotlight

Advertisements