An experimental calorimetric and a DFT + U study of the thermodynamic properties of Cs4UO24

Research for the Safe Management of Nuclear Waste at Forschungszentrum Jülich: Materials Chemistry and Solid Solution Aspects

“…[16][17][18][19] It was found that this approach significantly improves the prediction of structural and thermodynamic parameters of lanthanide phosphates and actinide-bearing molecular and solid compounds. [17,19,20] This method has been applied also to explain various properties and parameters of materials, such as their structural [17,21] and thermodynamic parameters, [22] their relative stability, [23,24] their electronic structure and X-ray absorption near edge structure (XANES) signatures, [25] and their defect formation energies. [26,27] It was also applied to derive reliable force fields for large-scale simulations of radiation damage processes [28] and to test the performance of different computational approaches for d and f electrons, [20] including advanced methodologies for computing solid solutions.…”