Molecular Dynamics Simulation of Crystalline UF6 Using the Pair Interaction Potentials of the Uranium and Fluorine Particles.

A model of uranium hexafluoride is suggested that is based on the empirical pair potentials of U-U, F-F, U-F used for both intra- and intermolecular interactions. The potentials for this model are obtained from the lattice parameters and the thermal expansion coefficient of UF₆ crystal using the molecular dynamics simulation under the periodic boundary conditions with constant volume and temperature. Within the framework of the model, the thermal expansion and sublimation of crystalline UF₆ are investigated. A set of potential parameters is identified that provides satisfactory simulation of both UF₆ crystal and the dependence of the UF₆ saturated vapor pressure on temperature. [ABSTRACT FROM AUTHOR]