Properties of Recycled Fuels; Density Functional Theory Study
33rd Annual CNS Conference - 2012 June 10-13

Presented at:
33rd Annual CNS Conference
2012 June 10-13
Saskatoon, Canada
Session Title:
Reactor Materials

Barbara Szpunar (University of Saskatchewan)
Jerzy A. Szpunar (University of Saskatchewan)


The application of Density Functional Theory (DFT) approximation to assess the mechanical and structural properties of recycled urania and thoria fuel is presented. The calculated values of the lattice constant and mechanical moduli of ThO2 and UO2 agree with the experimental data. The calculations are further expanded to study lattice constants of Pu-U oxides for which we do not have currently experimental data. The presented elastic moduli of ThO2, UO2 and Pu-U oxides are compared.. The relative changes of the lattice constant of thoria and urania, calculated by first principles molecular dynamics as a function of temperature, agree with experiment.

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