Thermodynamic Properties of Metaschoepite Predicted From Density Functional Perturbation Theory
Chemical Physics Letters
Density functional perturbation theory (DFPT) calculations of the thermodynamic properties of metaschoepite, (UO2)(8)O-2(OH)(12)center dot 10H(2)O, are reported. Using a recently revised crystal structure of metaschoepite, the predicted molar entropy and isobaric heat capacity are overall significantly smaller than previous calculations using an earlier orthorhombic crystal structure model. The present DFPT calculations also show large differences between the thermodynamic functions of metaschoepite and schoepite, which might reflect the change in phonon properties upon removal of two H2O molecules per formula unit and alteration of the H-bonded interlayer water network from schoepite to metaschoepite.
Minerals; Thermal properties; Density functional theory
Chemistry | Physical Sciences and Mathematics | Physics
Weck, P. F.,
Jové-Colón, C. F.,
Thermodynamic Properties of Metaschoepite Predicted From Density Functional Perturbation Theory.
Chemical Physics Letters, 757