Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl
MetadataShow full item record
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.
Showing items related by title, author, creator and subject.
Ting, Huey Tze (2013)Not until recently did we see an enormous surge of interest in the study of machining of advanced ceramics. This has resulted in significant advances lately in their development and usage. Machinable glass ceramics, ...
The Role of Teaching Models and Chemical Representations in Developing Students' Mental Models of Chemical PhenomenaChittleborough, Gail (2004)Chemical representations play a vital part in the teaching and learning of chemistry. The aim of this research was to investigate students’ understanding of chemical representations and to ascertain the influence of ...
Coll, Richard K. (1999)The research reported in this thesis comprised a cross-age inquiry of learners' mental models for chemical bonding. Learners were chosen purposefully from three academic levels-senior secondary school (Year-13, age range ...