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Title: 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:
ORCiD logo [1];  [1]; ORCiD logo [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. 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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