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Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations

AuthorsColmenero, Francisco ; Bonales, L. J.; Cobos, Joaquín ; Timón, Vicente
KeywordsSpent nuclear fuel
Raman spectroscopy
Mechanical properties
Issue Date9-Jun-2017
PublisherAcademic Press
CitationJournal of Solid State Chemistry 253: 249-257 (2017)
AbstractUranyl silicate mineral soddyite, (UO)(SiO)·2(HO), is a fundamental component of the paragenetic sequence of secondary phases that arises from the weathering of uraninite ore deposits and corrosion of spent nuclear fuel. In this work, soddyite was studied by first principle calculations based on the density functional theory. As far as we know, this is the first time that soddyite structure is determined theoretically. The computed structure of soddyite reproduces the one determined experimentally by X-Ray diffraction (orthorhombic symmetry, spatial group Fddd O2; lattice parameters a = 8.334 Å, b = 11.212 Å; c = 18.668 Å). Lattice parameters, bond lengths, bond angles and X-Ray powder pattern were found to be in very good agreement with their experimental counterparts. Furthermore, the mechanical properties were obtained and the satisfaction of the Born conditions for mechanical stability of the structure was demonstrated by means of calculations of the elasticity tensor. The equation of state of soddyite was obtained by fitting lattice volumes and pressures to a fourth order Birch-Murnahan equation of state. The Raman spectrum was also computed by means of density functional perturbation theory and compared with the experimental spectrum obtained from a natural soddyite sample. The results were also found in agreement with the experimental data. A normal mode analysis of the theoretical spectra was carried out and used in order to assign the main bands of the Raman spectrum.
Description9 pags., 6 figs., 6 tabs.
Publisher version (URL)http://dx.doi.org/10.1016/j.jssc.2017.06.002
Identifiersdoi: 10.1016/j.jssc.2017.06.002
issn: 1095-726X
Appears in Collections:(CFMAC-IEM) Artículos
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