Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl
- Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- Nanochemistry Research Institute, Curtin University of Technology, P.O. Box U1987, Perth, Western Australia 6845 (Australia)
In this Brief Report, we use density functional theory to predict the existence of a heretofore unobserved crystalline 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 {sup 137}Cs to {sup 137}Ba via {beta}{sup -} 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.
- OSTI ID:
- 21286993
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 79, Issue 13; Other Information: DOI: 10.1103/PhysRevB.79.132110; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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