Journal
PHYSICAL REVIEW B
Volume 79, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.132110
Keywords
barium compounds; bonds (chemical); caesium compounds; crystal structure; density functional theory; elastic constants; mechanical stability; phonon dispersion relations; radioactive waste; radioactivity
Funding
- U. S. Department of Energy (DOE) [DE-AC52-06NA25396]
- Office of Basic Energy Sciences (BES)
- Division of Materials Sciences and Engineering
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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 Cs-137 to Ba-137 via beta(-) 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.
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