A novel empirical potential for high-temperature molecular dynamics simulation of ThO2 and MOX nuclear fuel crystals
Authors:
- A. S. BoyarchenkovABA. S. Boyarchenkov
- K. A. NekrasovKNK. A. Nekrasov
- 9 December 2020
- conference paper
- Published by AIP Publishing in AIP Conference Proceedings
- Vol. 2314 (1) , 030064
Abstract
Using a global optimization method, the parameters of a pair potential of the interaction of thorium and oxygen ions in ThO2 are fitted, which are compatible with the potential set MOX-07 previously proposed for UO2 and PuO2 crystals. The potential is expressed in the form U(R) = exp(X–Y•R) eV, and the optimal parameter values are X = 8.073687, Y = 3.349 Å−1. Using these parameter values, the potential reproduces the lattice constant of the ThO2 crystal in the entire temperature range up to melting, and quantitatively describes the high-temperature peak in the heat capacity that is associated with the superionic transition.Keywords
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