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Understanding the Stability of Salt-Inclusion Phases for Nuclear Waste-forms through Volume-based Thermodynamics
- Source :
- Scientific Reports, Scientific Reports, Vol 8, Iss 1, Pp 1-10 (2018)
- Publication Year :
- 2018
-
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.
- Subjects :
- chemistry.chemical_classification
Multidisciplinary
Materials science
010405 organic chemistry
lcsh:R
Salt (chemistry)
Thermodynamics
lcsh:Medicine
Calorimetry
Actinide
010402 general chemistry
01 natural sciences
Stability (probability)
Silicate
Article
0104 chemical sciences
chemistry.chemical_compound
chemistry
Volume (thermodynamics)
Germanate
Density functional theory
lcsh:Q
Physics::Chemical Physics
lcsh:Science
Subjects
Details
- ISSN :
- 20452322
- Volume :
- 8
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Scientific reports
- Accession number :
- edsair.doi.dedup.....e799b96c2efc747be33b4339840355f5