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|Title:||Transmutation of ABO4 compounds incorporating technetium-99 and caesium-137|
Density functional method
|Citation:||Kuo, E. Y., Qin, M. J., Thorogood, G. J., Huai, P., Ren, C. L., Lumpkin, G. R., & Middleburgh, S. C. (2017). Transmutation of ABO4 compounds incorporating technetium-99 and caesium-137. Modelling and Simulation in Materials Science and Engineering, 25(2), 025011. doi:10.1088/1361-651X/aa5402|
|Abstract:||The stability of a series of ABO4ABO4 minerals incorporating radioactive 99Tc99Tc during the latter’s β-decay to 99Ru99Ru was investigated theoretically using density functional theory (DFT) computations. The compounds investigated were KTcO4KTcO4, RbTcO4RbTcO4 and CsTcO4CsTcO4. The stability of the latter, CsTcO4CsTcO4, during transmutation, when the caesium consists of the radioactive isotope 137Cs137Cs, was also investigated. For each of the compounds, two similar possible crystal structure types—scheelite and pseudoscheelite—were considered. As the 99Tc99Tc decays, or the 137Cs137Cs decays to 137Ba137Ba, reaction enthalpies were calculated for possible decompositions or precipitations of the transmuting compounds. All the possible decompositions or precipitations investigated had positive reaction enthalpies, suggesting that the transmuting compounds are all chemically stable. Volume and lattice parameter changes, however, suggest that KTcO4KTcO4 would also be structurally stable during transmutation to KRuO4KRuO4, but that CsTcO4CsTcO4 would not be structurally stable during its transmutation to BaRuO4BaRuO4. © 2017 IOP Publishing Ltd.|
|Appears in Collections:||Journal Articles|
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