Show simple item record

dc.contributor.authorSassi, Michel
dc.contributor.authorUberuaga, B
dc.contributor.authorStanek, C
dc.contributor.authorMarks, Nigel
dc.date.accessioned2017-01-30T12:46:35Z
dc.date.available2017-01-30T12:46:35Z
dc.date.created2013-03-10T20:00:30Z
dc.date.issued2012
dc.identifier.citationSassi, Michel and Uberuaga, B and Stanek, C and Marks, Nigel. 2012. Transmutation in 90SrF2: A density functional theory study of phase stability in ZrF2. Physical Review B 85: pp. 094104-1 - 094104-11.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/25062
dc.identifier.doi10.1103/PhysRevB.85.094104
dc.description.abstract

The stability of multiple possible phases of ZrF2 is computed using density-functional theory. Motivated by radioactive samples of fluorite 90SrF2 stored at the Hanford site, we consider β− radioactive decay as the route by which the 90ZrF2 is generated. To find suitable structures for the ZrF2 compound two methodologies are used. The first follows imaginary phonon modes from the fluorite ZrF2 while the second employs random structure searching. Six possible ZrF2 phases are identified; however, none of the structures resemble the lone experimentally reported orthorhombic structure for ZrF2. Although we predict these phases to be less stable (~0.3 eV/f.u.) than a phase-decomposed mixture of β-ZrF4 and Zr metal, they still may be relevant due to the kinetics of formation via radioactive decay and raise questions as to the nature of the ZrF2 structure and the state of the samples at Hanford.

dc.publisherAmerican Physical Society
dc.titleTransmutation in 90SrF2: A density functional theory study of phase stability in ZrF2
dc.typeJournal Article
dcterms.source.volume85
dcterms.source.startPage094104
dcterms.source.endPage094104
dcterms.source.issn10980121
dcterms.source.titlePhysical Review B
curtin.note

Copyright © 2012 by the American Physical Society

curtin.department
curtin.accessStatusOpen access


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record