Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl
dc.contributor.author | Jiang, C. | |
dc.contributor.author | Stanek, C. | |
dc.contributor.author | Marks, Nigel | |
dc.contributor.author | Sickafus, K. | |
dc.contributor.author | Uberuaga, B. | |
dc.date.accessioned | 2017-01-30T12:06:01Z | |
dc.date.available | 2017-01-30T12:06:01Z | |
dc.date.created | 2014-10-08T06:00:49Z | |
dc.date.issued | 2009 | |
dc.identifier.citation | Jiang, C. and Stanek, C. and Marks, N. and Sickafus, K. and Uberuaga, B. 2009. Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl. Physical Review B. 79: pp. 132110-1-132110-4. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/18123 | |
dc.description.abstract |
In this Brief Report, we use density functional theory to predict the existence of a heretofore unobservedcrystalline compound, BaCl, and additionally predict it to be isostructural with NaCl (rocksalt). Due to the chemistry of Ba, which strongly prefers a 2+ charge state, compounds where Ba nominally exhibits a +1 charge (e.g., BaCl) are unlikely to be synthesized via conventional solid-state approaches. However, in considering the chemical evolution of 137Cs to 137Ba via B- radioactive decay in a model nuclear waste form CsCl, we find that BaCl may be indeed relevant. The mechanical stability of this surprising structure is confirmed through examination of its elastic constants and phonon-dispersion relations. We have also analyzed the chemical bonding of rocksalt BaCl and found it to exhibit a complex mixture of ionic, metallic, and covalent characters. From our results, we demonstrate that the chemical evolution of crystalline structures due to radioactive decay may be a viable synthesis route for unforeseen materials with interesting properties. | |
dc.publisher | American Physical Society | |
dc.title | Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl | |
dc.type | Journal Article | |
dcterms.source.volume | 79 | |
dcterms.source.startPage | 132110 | |
dcterms.source.endPage | 1 | |
dcterms.source.issn | 1098-0121 | |
dcterms.source.title | Physical Review B | |
curtin.department | Nanochemistry Research Institute (Research Institute) | |
curtin.accessStatus | Fulltext not available |