First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO${}_X$, $0\le X\le 1/2$

Abstract

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system αZrOX (αZr[ ]_(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.

References in corpus (2)

• The Alloy Theoretic Automated Toolkit: A User Guide
• Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic

Cited by in corpus (3)

• Pressure induced novel compounds in the Hf-O system from first-principles calculations
• Construction and sampling of alloy cluster expansions -- A tutorial
• Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti