Thermodynamic properties of metaschoepite predicted from density functional perturbation theory

Weck, Philippe F.; Jové-Colón, Carlos F.; Kim, Eunja

doi:10.1016/j.cplett.2020.137878

Thermodynamic properties of metaschoepite predicted from density functional perturbation theory

Journal Article · Tue Aug 18 00:00:00 EDT 2020 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2020.137878· OSTI ID:1670745

^[1]; Jové-Colón, Carlos F. ^[1]; ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Density functional perturbation theory (DFPT) calculations of the thermodynamic properties of metaschoepite, (UO₂)₈0₂(OH)₁₂•10H₂0, 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 thermo-dynamic functions of metaschoepite and schoepite, which might reflect the change in phonon properties upon removal of two H₂0 molecules per formula unit and alteration of the H-bonded interlayer water network from schoepite to metaschoepite.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1670745

Alternate ID(s):: OSTI ID: 1775637

Report Number(s):: SAND2020--7387J; 687474

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Vol. 757; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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