Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
- Received Date: 2011-04-18
- Molecular dynamics, Phonon-level density, Velocity auto-correlation function, Uranium dioxide
Abstract: 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.
|Citation:||Hui-fen Zhang, Gan Li, Xiao-feng Tian, Tao Gao. Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation[J]. Chinese Journal of Chemical Physics , 2011, 24(4): 399-404. doi: 10.1088/1674-0068/24/04/399-404|