First-principles design of next-generation nuclear fuels

Abstract

Abstract

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

“…Though LDA/GGA fail to predict the correct ground state and electronic configuration, they have provided defect energies and phonon spectra for UO 2 that are consistent with experimental data. − After consideration of the spin polarization of the 5f electrons, accurate defect energies can be achieved. Of particular note, the inclusion of spin–orbit coupling can lead to shifts of ∼1–2 eV in the LDA/GGA defect energies.…”

Correlated materials design: prospects and challenges

“…In the following, we illustrate the concepts of the previous section providing examples of the design of correlated materials. We limited ourselves to a few projects we are familiar with and omitted important areas, as for example the design of nuclear fuels 76,[116][117][118][119][120] , where strong correlations in the solid state play a major role.…”

Phonon spectrum, thermal expansion and heat capacity of UO2 from first-principles

“…Especially, knowledge of the fuel's thermodynamic properties, such as specific heat, thermal expansion, and thermal conductivity, is essential to evaluate the fuel's performance in nuclear reactors. [1][2][3][4][5] These thermodynamic quantities are directly related to the lattice dynamics of the fuel material. [6][7][8] Dolling et al 9 were the first to measure phonon dispersion curves of UO 2 , using the inelastic neutron scattering technique in 1965; their seminal article has become the standard reference for uranium dioxide's phonon spectrum.…”