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• W2897508855 abstract "Formation enthalpies and Gibbs energies of actinide and rare-earth containing SIMs with silicate and germanate frameworks are reported. Volume-based thermodynamics (VBT) techniques complemented by density functional theory (DFT) were adapted and applied to these complex structures. VBT and DFT results were in closest agreement for the smaller framework silicate structure, whereas DFT in general predicts less negative enthalpies across all SIMs, regardless of framework type. Both methods predict the rare-earth silicates to be the most stable of the comparable structures calculated, with VBT results being in good agreement with the limited experimental values available from drop solution calorimetry." @default.
• W2897508855 created "2018-10-26" @default.
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• W2897508855 date "2018-10-17" @default.
• W2897508855 modified "2023-09-29" @default.
• W2897508855 title "Understanding the Stability of Salt-Inclusion Phases for Nuclear Waste-forms through Volume-based Thermodynamics" @default.
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• W2897508855 doi "https://doi.org/10.1038/s41598-018-32903-3" @default.
• W2897508855 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6193005" @default.
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