Correlations for the specific heat capacity of (UPu)GdO derived from molecular dynamics

Galvin, C. O. T.*; Machida, Masahiko; Nakamura, Hiroki; Andersson, D. A.*; Cooper, M. W. D.*

Journal of Nuclear Materials, 572, p.154028_1 - 154028_8, 2022/12

https://doi.org/10.1016/j.jnucmat.2022.154028

UO is the primary conventional fuel used in most nuclear reactors with GdO commonly added as a burnable absorber to produce a more level power distribution in the reactor core at the beginning of operation. It can also be mixed with other actinide oxides to produce mixed oxide (MOx) fuel. In this study, molecular dynamics simulations were used to predict the specific heat capacity of Gd-doped PuO, UO and (U,Pu)O MOx accommodating Gd substituted at cation sites via two charge compensation mechanisms - oxygen vacancy formation and the oxidation of U to U. The specific heat capacity values for PuO and UO are in good agreement with other studies showing a distinct peak at high temperatures - above 1800 K. As Gd is added, the peak height reduces for each composition considered. An analytical fit was applied to the data where Gd was fully charge compensated by either oxygen vacancies or U. The expression was then validated by predicting the specific heat capacity for three compositions of (UPu)GdO containing both oxygen vacancies and U, and compared to molecular dynamics data.