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

Download Paper

Local Download

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 6, 2025)