First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO$_{X}$, $0 \leq X \leq 1/2$
Materials Science
2016-11-25 v1
Abstract
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used to do a ground state analysis, and to calculate the phase diagram. The predicted 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, well below the experimentally investigated range T \approx 420K. Thus, at T \succeq 420K, the first-principles based calculation predicts three ordered phases rather than the four that have been reported by experimentalists.
Keywords
Cite
@article{arxiv.1107.4300,
title = {First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO$_{X}$, $0 \leq X \leq 1/2$},
author = {Benjamin P. Burton and Axel van de Walle and Harold T. Stokes},
journal= {arXiv preprint arXiv:1107.4300},
year = {2016}
}