| Author(s): |
Benjamin P. Burton; A Van de Walle; |
| Title: |
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 |
| 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 |
| Keywords: |
ZrO(sub x); Zr suboxides; Zircalloy; First Principles; Phase diagram calculation |
| Research Areas: |
Materials Science |
| PDF version: |
 Click here to retrieve PDF version of paper (2MB) |
