Title

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

UNLV article access

Search your library

Share

COinS