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
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

Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation

doi: 10.1088/1674-0068/24/04/399-404
Funds:  We are very grateful for Hai-lan Zhou for helpful dis-cussions and Dr. Shun-ping Shi and Tao Liu for prac-tical help.
  • Received Date: 2011-04-18
  • 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.
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Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation

doi: 10.1088/1674-0068/24/04/399-404
Funds:  We are very grateful for Hai-lan Zhou for helpful dis-cussions and Dr. Shun-ping Shi and Tao Liu for prac-tical help.

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.

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
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

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