Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT.

ABSTRACT: The structure, thermodynamic and mechanical properties of becquerelite mineral, Ca(UO₂)₆O₄(OH)₆·8H₂O, were studied by means of theoretical solid-state calculations based on density functional theory using plane waves and pseudopotentials. The positions of the hydrogen atoms in the unit cell of becquerelite mineral were optimized theoretically since it was not possible to determine them from X-ray diffraction data by structure refinement. The structural results, including the lattice parameters, bond lengths and X-ray powder pattern, were found to be in excellent agreement with their experimental counterparts. The fundamental thermodynamic properties of becquerelite mineral, including specific heat, entropy, enthalpy and Gibbs free ener

SUBMITTER: Colmenero F 

PROVIDER: S-EPMC9082112 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature