On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation
Abstract
The mechanical properties and stability of studtite, (UO2)(O2)(H2O)2·2H2O, and metastudtite, (UO2)(O2)(H2O)2, two important corrosion phases observed on spent nuclear fuel exposed to water, have been investigated using density functional perturbation theory. While (UO2)(O2)(H2O)2 satisfies the necessary and sufficient Born criteria for mechanical stability, (UO2)(O2)(H2O)2·2H2O is found to be mechanically metastable, which might be the underlying cause of the irreversibility of the studtite to metastudtite transformation. According to Pugh's and Poisson's ratios and the Cauchy pressure, both phases are considered ductile and shear modulus is the parameter limiting their mechanical stability. Furthermore, debye temperatures of 294 and 271 K are predicted for polycrystalline (UO2)(O2)(H2O)2·2H2O and (UO2)(O2)(H2O)2, suggesting a lower micro-hardness of metastudtite.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1235916
- Report Number(s):
- SAND-2015-4828J
Journal ID: ISSN 2046-2069; RSCACL; 594908
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- RSC Advances
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 96; Journal ID: ISSN 2046-2069
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Weck, Philippe F., Kim, Eunja, and Buck, Edgar C. On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation. United States: N. p., 2015.
Web. doi:10.1039/c5ra16111h.
Weck, Philippe F., Kim, Eunja, & Buck, Edgar C. On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation. United States. https://doi.org/10.1039/c5ra16111h
Weck, Philippe F., Kim, Eunja, and Buck, Edgar C. Fri .
"On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation". United States. https://doi.org/10.1039/c5ra16111h. https://www.osti.gov/servlets/purl/1235916.
@article{osti_1235916,
title = {On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation},
author = {Weck, Philippe F. and Kim, Eunja and Buck, Edgar C.},
abstractNote = {The mechanical properties and stability of studtite, (UO2)(O2)(H2O)2·2H2O, and metastudtite, (UO2)(O2)(H2O)2, two important corrosion phases observed on spent nuclear fuel exposed to water, have been investigated using density functional perturbation theory. While (UO2)(O2)(H2O)2 satisfies the necessary and sufficient Born criteria for mechanical stability, (UO2)(O2)(H2O)2·2H2O is found to be mechanically metastable, which might be the underlying cause of the irreversibility of the studtite to metastudtite transformation. According to Pugh's and Poisson's ratios and the Cauchy pressure, both phases are considered ductile and shear modulus is the parameter limiting their mechanical stability. Furthermore, debye temperatures of 294 and 271 K are predicted for polycrystalline (UO2)(O2)(H2O)2·2H2O and (UO2)(O2)(H2O)2, suggesting a lower micro-hardness of metastudtite.},
doi = {10.1039/c5ra16111h},
journal = {RSC Advances},
number = 96,
volume = 5,
place = {United States},
year = {Fri Sep 11 00:00:00 EDT 2015},
month = {Fri Sep 11 00:00:00 EDT 2015}
}
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