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Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Hui-fen Zhang1, Gan Li2, Xiao-feng Tian1, Tao Gao*1
1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2.National Key Laboratory for Physics and Chemistry, Mianyang 621907, China
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.
Key words:  Molecular dynamics, Phonon-level density, Velocity auto-correlation function, Uranium dioxide
FundProject:
UO2声子密度的分子动力学模拟
张慧芬1, 李赣2, 田晓峰1, 高涛*1
1.四川大学原子与分子物理研究所,成都610064;2.中国工程物理研究院,绵阳621907
摘要:
对UO2在300~3000 K的分子动力学模拟结果的讨论,计算得到了体系的晶格参数均方位移和UO2中铀和氧的速度自相关函数得到的声子密度.在模拟计算中,采用了两种原子相互作用势,其中由Basak势计算优化的晶格参数与报道的实验数据符合的非常好;两种势函数得到的均方位移和Bredig态都比较好.最后,讨论了UO2的声子密度,随着温度的逐渐升高,声子密度的强度是逐渐增大的,并且,振动曲线是随着温度的增加逐渐向低频部分平移并变得逐渐平稳;氧原子的
关键词:  分子动力学,声子密度,速度自相关函数,UO2
DOI:10.1088/1674-0068/24/04/399-404
分类号: