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Title: On the mechanical stability of uranyl peroxide hydrates: Implications for nuclear fuel degradation

Journal Article · · RSC Advances
DOI:https://doi.org/10.1039/c5ra16111h· OSTI ID:1235916
 [1];  [2];  [3]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
+ Show Author Affiliations

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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1235916
Report Number(s):
SAND-2015-4828J; RSCACL; 594908
Journal Information:
RSC Advances, Vol. 5, Issue 96; ISSN 2046-2069
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 41 works
Citation information provided by
Web of Science

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Cited By (11)

Infrared and Raman spectroscopy of α-ZrW 2 O 8 : A comprehensive density functional perturbation theory and experimental study journal May 2018
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite journal March 2019
Extreme negative mechanical phenomena in the zinc and cadmium anhydrous metal oxalates and lead oxalate dihydrate journal September 2019
Mechanical properties of anhydrous oxalic acid and oxalic acid dihydrate journal January 2019
Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT journal January 2018
Structure–thermodynamics relationship of schoepite from first-principles journal January 2019
Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite journal January 2019
Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite journal January 2019
Anomalous mechanical behavior of the deltic, squaric and croconic cyclic oxocarbon acids journal January 2019
Combined experimental and first-principles studies of a hydrated uranyl carbonate: Insight into phonon spectra for a core environmental class of uranium materials journal March 2020
First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr 2 (WO 4 )(PO 4 ) 2 journal November 2018

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY