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First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

Dalach, P. and Ellis, D. E. and van de Walle, A. (2010) First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia. Physical Review B, 82 (14). Art. No. 144117. ISSN 1098-0121.

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Yttria-stabilized zirconia YSZ is modeled using a cluster expansion statistical thermodynamics method built upon a density-functional theory database. The reliability of cluster expansions in predicting atomic ordering is explored by comparing with the extensive experimental database. The cluster expansion of YSZ is utilized in lattice Monte Carlo simulations to compute the ordering of dopant and oxygen vacancies as a function of concentration. Cation dopants show a strong tendency to aggregate and vacate significantly sized domains below 9 mol % Y_2O_3, which is likely important for YSZ aging processes in ionic conductivity. Evolution of vibrational and underlying electronic properties as a function of Y doping is explored.

Item Type:Article
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van de Walle, A.0000-0002-3415-1494
Additional Information:© 2010 American Physical Society. Received 23 July 2010; revised 5 October 2010; published 26 October 2010. Work supported by the U.S. Department of Energy, Basic Energy Sciences, under Award No. DE-FG02-05ER46255, by the U.S. National Science Foundation under Grant No. DMR-0953378, and by Teragrid Resources provided by NCSA under Grant No. DMR050013N.
Funding AgencyGrant Number
Department of Energy (DOE), Basic Energy SciencesDE-FG02-05ER46255
National Center for Supercomputing Applications (NCSA)DMR-050013N
Issue or Number:14
Classification Code:PACS: 61.72.Bb, 66.30.Dn
Record Number:CaltechAUTHORS:20101122-155623978
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20961
Deposited By: Benjamin Perez
Deposited On:23 Nov 2010 23:19
Last Modified:09 Mar 2020 13:19

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