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dc.contributor.authorDong, Yanhao
dc.contributor.authorQi, Liang
dc.contributor.authorLi, Ju
dc.contributor.authorChen, I-Wei
dc.date.accessioned2020-09-08T14:50:09Z
dc.date.available2020-09-08T14:50:09Z
dc.date.issued2017-04
dc.date.submitted2016-12
dc.identifier.issn1359-6454
dc.identifier.urihttps://hdl.handle.net/1721.1/127196
dc.description.abstractYttria-stabilized zirconia (YSZ), a ZrO₂-Y₂O₃ solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity but not the cation diffusivity, which is important for material processing and stability. One of the challenges lies in identifying a plausible configuration akin to the ground state in a glassy landscape. This is unlikely to come from random sampling of even a very large sample space, but the odds are much improved by incorporating packing preferences revealed by a modest sized configurational library established from empirical potential calculations. Ab initio calculations corroborated these preferences, which prove remarkably robust extending to the fifth cation-oxygen shell about 8 Å away. Yet because of frustration there are still rampant violations of packing preferences and charge neutrality in the ground state, and the approach toward it bears a close analogy to glass relaxations. Fast relaxations proceed by fast oxygen movement around cations, while slow relaxations require slow cation diffusion. The latter is necessarily cooperative because of strong coupling imposed by the long-range packing preferences.en_US
dc.description.sponsorshipDOE Department of Basic Energy Services (Award DE-FG02-11ER46814)en_US
dc.description.sponsorshipNational Science Foundation (Grant DMR-1410636)en_US
dc.language.isoen
dc.publisherElsevier BVen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.actamat.2017.01.006en_US
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivs Licenseen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.sourcearXiven_US
dc.titleA computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscapeen_US
dc.typeArticleen_US
dc.identifier.citationDong, Yanhao et al. "A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape." Acta Materialia 127 (April 2017): 73-84 © 2017 Acta Materialia Incen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Nuclear Science and Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.relation.journalActa Materialiaen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2019-09-26T15:17:01Z
dspace.date.submission2019-09-26T15:17:03Z
mit.journal.volume127en_US


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