Thermodynamic properties of metaschoepite predicted from density functional perturbation theory
Abstract
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.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5); USDOE
- OSTI Identifier:
- 1670745
- Alternate Identifier(s):
- OSTI ID: 1775637
- Report Number(s):
- SAND2020-7387J
Journal ID: ISSN 0009-2614; 687474
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 757; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Weck, Philippe F., Jové-Colón, Carlos F., and Kim, Eunja. Thermodynamic properties of metaschoepite predicted from density functional perturbation theory. United States: N. p., 2020.
Web. doi:10.1016/j.cplett.2020.137878.
Weck, Philippe F., Jové-Colón, Carlos F., & Kim, Eunja. Thermodynamic properties of metaschoepite predicted from density functional perturbation theory. United States. https://doi.org/10.1016/j.cplett.2020.137878
Weck, Philippe F., Jové-Colón, Carlos F., and Kim, Eunja. 2020.
"Thermodynamic properties of metaschoepite predicted from density functional perturbation theory". United States. https://doi.org/10.1016/j.cplett.2020.137878. https://www.osti.gov/servlets/purl/1670745.
@article{osti_1670745,
title = {Thermodynamic properties of metaschoepite predicted from density functional perturbation theory},
author = {Weck, Philippe F. and Jové-Colón, Carlos F. and Kim, Eunja},
abstractNote = {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.},
doi = {10.1016/j.cplett.2020.137878},
url = {https://www.osti.gov/biblio/1670745},
journal = {Chemical Physics Letters},
issn = {0009-2614},
number = ,
volume = 757,
place = {United States},
year = {Tue Aug 18 00:00:00 EDT 2020},
month = {Tue Aug 18 00:00:00 EDT 2020}
}
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