Thermodynamic Properties of Metaschoepite Predicted From Density Functional Perturbation Theory
Document Type
Article
Publication Date
10-16-2020
Publication Title
Chemical Physics Letters
Volume
757
Abstract
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.
Keywords
Minerals; Thermal properties; Density functional theory
Disciplines
Chemistry | Physical Sciences and Mathematics | Physics
Language
English
Repository Citation
Weck, P. F.,
Jové-Colón, C. F.,
Kim, E.
(2020).
Thermodynamic Properties of Metaschoepite Predicted From Density Functional Perturbation Theory.
Chemical Physics Letters, 757
http://dx.doi.org/10.1016/j.cplett.2020.137878