| UO2声子密度的分子动力学模拟 |
| |
| 引用本文： | 张慧芬,李赣,田晓峰,高涛.UO2声子密度的分子动力学模拟[J].化学物理学报,2011,24(4):399-404. |
| |
| 作者姓名： | 张慧芬 李赣 田晓峰 高涛 |
| |
| 作者单位： | 四川大学原子与分子物理研究所，成都610064;中国工程物理研究院，绵阳621907;四川大学原子与分子物理研究所，成都610064;四川大学原子与分子物理研究所，成都610064 |
| |
| 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 |
| 收稿时间： | 2011/4/18 0:00:00 |
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation |
| |
| Hui-fen Zhang,Gan Li,Xiao-feng Tian and Tao Gao.Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation[J].Chinese Journal of Chemical Physics,2011,24(4):399-404. |
| |
| Authors: | Hui-fen Zhang Gan Li Xiao-feng Tian and Tao Gao |
| |
| Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;National Key Laboratory for Physics and Chemistry, Mianyang 621907, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, 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. |
| |
| Keywords: | Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
