Transmutation of ABO4 compounds incorporating technetium-99 and caesium-137

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dc.contributor.authorKuo, EYen_AU
dc.contributor.authorQin, MJen_AU
dc.contributor.authorThorogood, GJen_AU
dc.contributor.authorHuai, Pen_AU
dc.contributor.authorRen, CLen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.date.accessioned2022-04-14T03:20:56Zen_AU
dc.date.available2022-04-14T03:20:56Zen_AU
dc.date.issued2017-01-13en_AU
dc.date.statistics2022-03-29en_AU
dc.description.abstractThe 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.en_AU
dc.description.sponsorshipThis work was supported by the Program of International S&T Cooperation (Grant No. 2014DFG60230).en_AU
dc.identifier.articlenumber25011en_AU
dc.identifier.citationKuo, 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/aa5402en_AU
dc.identifier.issn1361-651Xen_AU
dc.identifier.issue2en_AU
dc.identifier.journaltitleModelling and Simulation in Materials Science and Engineeringen_AU
dc.identifier.urihttps://doi.org/10.1088/1361-651X/aa5402en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/13013en_AU
dc.identifier.volume25en_AU
dc.language.isoenen_AU
dc.publisherIOP Publishingen_AU
dc.subjectTechnetium 99en_AU
dc.subjectCesium 137en_AU
dc.subjectTransmutationen_AU
dc.subjectPrecipitationen_AU
dc.subjectMineralsen_AU
dc.subjectDensity functional methoden_AU
dc.subjectCrystal structureen_AU
dc.subjectEnthalpyen_AU
dc.titleTransmutation of ABO4 compounds incorporating technetium-99 and caesium-137en_AU
dc.typeJournal Articleen_AU
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