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First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO_X, 0 ≤ X ≤ 1/2

Burton, Benjamin Paul and van de Walle, Axel and Stokes, Harold T. (2012) First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO_X, 0 ≤ X ≤ 1/2. Journal of the Physical Society of Japan, 81 (1). Art. No. 014004. ISSN 0031-9015. http://resolver.caltech.edu/CaltechAUTHORS:20120206-104339975

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Abstract

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system αZrO_X (αZr[ ]_(1-X)O_X; [ ] = vacancy; 0 ≤X ≤1/2). The cluster expansion method was used for ground state analysis, and to calculate the phase diagram. The predicted diagram has four ordered ground-states in the range 0 ≤X ≤1/2, but one of these, at X=5/12, is predicted to disproportionate at T≈20 K, well below the experimentally investigated range T ≈420 K. Thus, at T≳420 K, the first-principles based calculation predicts three ordered phases rather than the four that have been reported by experimentalists.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1143/JPSJ.81.014004DOIUNSPECIFIED
http://jpsj.ipap.jp/link?JPSJ/81/014004/PublisherUNSPECIFIED
Additional Information:© 2012 The Physical Society of Japan. Received April 21, 2011; accepted November 8, 2011; published online December 19, 2011.
Subject Keywords:ZrOX , Zr suboxides, zircalloy, first principles, phase diagram calculation, vacancy-interstitial ordering, order–disorder, alloy theory
Record Number:CaltechAUTHORS:20120206-104339975
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120206-104339975
Official Citation:First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO_X, 0≤X≤1/2 Benjamin Paul Burton, Axel van de Walle and Harold T. Stokes J. Phys. Soc. Jpn. 81 (2012) 014004
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:29150
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:07 Feb 2012 15:45
Last Modified:23 Aug 2016 10:09

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