Grain Boundary Energy Interpolation for Uranium Dioxide

Grain boundary (GB) energies have an effect on the frequency with which certain GBs are present in a material. Since GBs have a direct impact on a material's properties, knowledge of GB energies is useful in determining those properties. This knowledge is difficult to establish due to an incomplete understanding of the atomic structure of a GB. Previous research has successfully created an interpolation function for the GB energies of face-centered cubic (fcc) metals. An extension of this work was recently done by creating an interpolation function for uranium dioxide (UO2), which has a fluorite crystal structure. This work improves the accuracy of that function. Molecular dynamics (MD) simulations were used to calculate more accurate GB energies for UO2, and new fitting parameters were calculated from those results. Comparison with previous work shows an overall improvement.