摘要
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis- cussed. The calculated lattice parameters, mean square displacements, and dynamic prop- erty of phonon-level density of the velocity auto-correlation functions for UO2 are provided. The Morelon potential and the Basak potential are employed. It confirms that the cal- culated lattice parameters using the Basak potential are in nearly perfect agreement with the reported values. The models successfully predict mean square displacement and Bredig transition. Furthermore, the phonon-level density of uranium dioxide are discussed. The intensity of phonon-level density increases with temperature, and the properties of UO2 are characterized by large thermal vibrations rather than extensive disorder.
