Accommodation of excess oxygen in group II monoxides

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dc.contributor.authorMiddleburgh, SCen_AU
dc.contributor.authorLagerlof, KPDen_AU
dc.contributor.authorGrimes, RWen_AU
dc.date.accessioned2015-10-14T01:30:42Zen_AU
dc.date.available2015-10-14T01:30:42Zen_AU
dc.date.issued2013-01-07en_AU
dc.date.statistics2015-10-09en_AU
dc.description.abstractAtomic scale simulations are used to predict how excess oxygen is accommodated across the group II monoxides. In all cases, the preference is to form a peroxide ion centered at an oxygen site, rather than a single oxygen species, although the peroxide ionic orientation changes from <100> to <110> to <111> with increasing host cation radius. The enthalpy for accommodation of excess oxygen in BaO is strongly negative, whereas in SrO it is only slightly negative and in CaO and MgO the energy is positive. Interestingly, the increase in material volume due to the accommodation of oxygen (the defect volume) does not vary greatly as a function of cation radius. The vibrational frequency of peroxide ions in the group II monoxides is predicted with the aim to provide test data for future experimental observations of oxygen uptake. Finally, calculations of the dioxide structures have also been carried out. For these materials the oxygen vacancy formation energy is always positive (1.0–1.5 eV per oxygen removed) indicating that they exhibit only small oxygen defect concentrations. © 2012, The American Ceramic Society.en_AU
dc.identifier.citationMiddleburgh, S. C., Lagerlof, K. P. D., & Grimes, R. W. (2013). Accommodation of Excess Oxygen in Group II Monoxides. Journal of the American Ceramic Society, 96(1), 308-311. doi:10.1111/j.1551-2916.2012.05452.xen_AU
dc.identifier.govdoc6160en_AU
dc.identifier.issn0002-7820en_AU
dc.identifier.issue1en_AU
dc.identifier.journaltitleJournal of the American Ceramic Societyen_AU
dc.identifier.pagination308-311en_AU
dc.identifier.urihttp://dx.doi.org/10.1111/j.1551-2916.2012.05452.xen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6327en_AU
dc.identifier.volume96en_AU
dc.language.isoenen_AU
dc.publisherJohn Wiley and Sonsen_AU
dc.subjectOxygenen_AU
dc.subjectPeroxidesen_AU
dc.subjectCationsen_AU
dc.subjectEnthalpyen_AU
dc.subjectDataen_AU
dc.subjectEnergyen_AU
dc.titleAccommodation of excess oxygen in group II monoxidesen_AU
dc.typeJournal Articleen_AU
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