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A novel empirical potential for high-temperature molecular dynamics simulation of ThO2 and MOX nuclear fuel crystals.
- Source :
-
AIP Conference Proceedings . 2020, Vol. 2316 Issue 1, p1-6. 6p. - Publication Year :
- 2020
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2316
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 147606429
- Full Text :
- https://doi.org/10.1063/5.0032334