High-pressure structural behavior and equation of state of NaZnF3

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dc.contributor.authorYakovlev, SOen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorMezouar, Men_AU
dc.date.accessioned2009-09-30T06:29:48Zen_AU
dc.date.accessioned2010-04-30T05:04:20Zen_AU
dc.date.available2009-09-30T06:29:48Zen_AU
dc.date.available2010-04-30T05:04:20Zen_AU
dc.date.issued2009-06en_AU
dc.date.statistics2009-06en_AU
dc.description.abstractWe report the results of density functional theory ab-initio calculations and monochromatic synchrotron X-ray diffraction study carried out for orthorhombic NaZnF3 in the pressure range 0-40 GPa. Perovskite-to-postperovskite phase transition was anticipated by first-principles computations and then observed in high-pressure diamond anvil cell synchrotron diffraction experiment between 14 and 22 GPa. Above 25 GPa postperovskite structure (CaIrO3 type, space group Cmcm) coexists with another phase, yet unidentified. On decompression, pure postperovskite-type structure was found to be stable down to 4 GPa: below this pressure sample contained both perovskite and postperovskite modifications. Fit of experimental P-V data to the third-order Birch-Murnaghan equation of state gave bulk moduli, K-P,K-0 64.98 +/- 2.67 and 69.88 +/- 3.69 GPa for perovskite and postperovskite modifications, respectively. Both phases demonstrated strong anisotropy of compressibility. For postperovskite NaZnF3, the highest compression was observed along the direction perpendicular to the planes of ZnF6 octahedra arrangement. © 2009, Elsevier Ltd.en_AU
dc.identifier.citationYakovlev, S., Avdeev, M., & Mezouar, M. (2009). High-pressure structural behavior and equation of state of NaZnF3. Journal of Solid State Chemistry, 182(6), 1545-1549. doi:10.1016/j.jssc.2009.03.031en_AU
dc.identifier.govdoc1281en_AU
dc.identifier.issn0022-4596en_AU
dc.identifier.issue6en_AU
dc.identifier.journaltitleJournal of Solid State Chemistryen_AU
dc.identifier.pagination1545-1549en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.jssc.2009.03.031en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1880en_AU
dc.identifier.volume182en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectPerovskiteen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectPressure range mega pa 10-100en_AU
dc.subjectPhase transformationsen_AU
dc.subjectCompressibilityen_AU
dc.subjectAnisotropyen_AU
dc.titleHigh-pressure structural behavior and equation of state of NaZnF3en_AU
dc.typeJournal Articleen_AU
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