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

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Author(s): Benjamin P. Burton; A Van de Walle; First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO(sub x), 0 less or greater X less or greater 0.5 November 27, 2012 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. Journal of the Physical Society of Japan ZrO(sub x); Zr suboxides; Zircalloy; First Principles; Phase diagram calculation Materials Science Click here to retrieve PDF version of paper (2MB)