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W2038961249 abstract "We used ab initio computational approach to predict the excess enthalpy of mixing and the corresponding regular/subregular model parameters for La1−xLnxPO4 (Ln=Ce,…, Tb) and La1−xAnxPO4 (An=Pu, Am and Cm) monazite-type solid solutions. We found that the regular model interaction parameter W computed for La1−xLnxPO4 solid solutions matches the few existing experimental data. Within the lanthanide series W increases quadratically with the volume mismatch between LaPO4 and LnPO4 endmembers (ΔV=VLaPO4−VLnPO4), so that W(kJ/mol)=0.618(ΔV(cm3/mol))2. We demonstrate that this relationship also fits the interaction parameters computed for La1−xAnxPO4 solid solutions. This shows that lanthanides can be used as surrogates for investigation of the thermodynamic mixing properties of actinide-bearing solid solutions." @default.
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W2038961249 date "2014-12-01" @default.
W2038961249 modified "2023-09-27" @default.
W2038961249 title "Ab initio calculation of excess properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si0020.gif overflow=scroll><mml:msub><mml:mrow><mml:mi>La</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mo stretchy=false>(</mml:mo><mml:mi mathvariant=italic>Ln</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant=italic>An</mml:mi><mml:mo stretchy=false>)</mml:mo></mml:mrow><mml:mrow><mml:mi>x</mml…" @default.
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