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. https://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 | |||||||||
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| 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 | |||||||||
| Issue or Number: | 1 | |||||||||
| Record Number: | CaltechAUTHORS:20120206-104339975 | |||||||||
| Persistent URL: | https://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: | 03 Oct 2019 03:38 |
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