Inelastic neutron scattering investigation of the lattice dynamics of ThO2 and CeO2

Application of density functional theory in assessing properties of thoria and recycled fuels

“…The obtained value 196.2 GPa is in good agreement with experiment (193 [38,40], 223 [41]). The other elastic moduli (Table 2b, column 3), calculated from second partial derivatives of the energy and Eqs.…”

“…Since the Hubbard U leads in general to the increase of the lattice constants (Table 1) it, therefore, lowers (Table 2b) values of the elastic moduli, which are slightly overestimated by LDA calculations (Table 2a). Better agreement between the calculated and the experimental elastic moduli [38][39][40][41] of ThO 2 is found for LDA without Hubbard U Tables 2a and b. The intrinsic brittleness, calculated according to Cottrell's prescription (G/B) [42] does not show much variation with the changes in composition by substituting U by Th or Pu (Tables 2a and b).…”

The bulk modulus of ThO2—an experimental and theoretical study

“…Clausen et al [9], using inelastic neutron scattering, got a somewhat lower experimental value of 223 GPa. Harding et al [10], using the relativistic Dirac-Fock approximation and density functional theory, arrived at the calculated value of 175 GPa for the bulk modulus.…”

Mechanical and electronic properties ofCeO2,ThO2, andSevik1, Çağın2 2009Phys. Rev. B775190View full textAdd to dashboardCite

“…6 On account of this obvious importance, several studies have already been conducted for both of these compounds. Brillouin-zone-center phonon frequencies, 7-11 phonondispersion curves along high-symmetry lines, 12 and elastic constants of these two important oxides [13][14][15] have been measured by several methods. The variety of experimental results reported on the bulk modulus of ThO 2 ͑Refs.…”