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Issue 76, 2016, Issue in Progress
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A first-principles study of the avalanche pressure of alpha zirconium

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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

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Publication details

The article was received on 27 May 2016, accepted on 15 Jul 2016 and first published on 15 Jul 2016


Article type: Paper
DOI: 10.1039/C6RA13752K
Citation: RSC Adv., 2016,6, 72551-72558
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    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

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