First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO(sub x), 0 less or greater X less or greater 0.5

Published

November 27, 2012

Author(s)

Benjamin P. Burton, A Van de Walle

Abstract

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system $\alpha ZrO_{X}$~ $0 \leq X \leq 1/2$ ($\alpha Zr[~~]_{1-X}O_{X}$; [~~]=Vacancy). The cluster expansion method was used to do a ground-state analysis, and to calculate a phase diagram. The predicted phase diagram has four ordered ground-states in the range $0 \leq X \leq 1/2$, but one of these, at X=5/12, is predicted to disproportionate at T$\approx 20K$. Thus, at T$ \apgt 420K$, first-principles phase diagram calculations predict one phase less than the four that were reported from experimental studies.

Citation

Journal of the Physical Society of Japan

Pub Type

Journals

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Keywords

ZrO(sub x), Zr suboxides, Zircalloy, First Principles, Phase diagram calculation

Citation

Burton, B. and Van, A. (2012), First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO(sub x), 0 less or greater X less or greater 0.5, Journal of the Physical Society of Japan, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=908313 (Accessed April 1, 2025)