| 双原子分子晶体振动弛豫过程的分子动力学研究 |
| |
| 引用本文： | 陈致英,丁家强,蔡锡年.双原子分子晶体振动弛豫过程的分子动力学研究[J].力学学报,1989(1). |
| |
| 作者姓名： | 陈致英 丁家强 蔡锡年 |
| |
| 作者单位： | 中国科学院力学研究所
(陈致英，丁家强)，美国国家标准局(蔡锡年) |
| |
| 摘 要： | 用分子动力学方法研究瞬时加热振动自由度后的能量弛豫过程.晶元包含128个双原子分子,采用周期性边界条件和体心立方结构,对于分子内和分子间原子相互作用采用双莫尔斯势.发现平衡时间的对数与因子,f_21之间存在线性关系,而f_21正比于分子内振动与格波振动的频率比.
|
| 关 键 词： | 分子动力学 振动弛豫 计算机模拟 |
MOLECULAR DYNAMICAL STUDY OF THE VIBRATIONAL RELAXATION PROCESS IN A DIATO MICMOLECULAR SOLID |
| |
| Chen Zhiying,Ding Jiaqiang.MOLECULAR DYNAMICAL STUDY OF THE VIBRATIONAL RELAXATION PROCESS IN A DIATO MICMOLECULAR SOLID[J].chinese journal of theoretical and applied mechanics,1989(1). |
| |
| Authors: | Chen Zhiying Ding Jiaqiang |
| |
| Abstract: | Energy relaxation processes initiated by suddenly heating of the vibrational degrees of freedom were studied with molecular dynamical method. A unit cell of bcc structure containing 128 diatomic molecules with periodic boundary conditions was considered. Compound Morse potential was assumed as the interactions of intra- and intermolecular atoms. It was found that the logarithm of equilibration time depends linearly upon a factor f31 which is proportional to the frequency ratio of the intra- and intermolecular vibrations. |
| |
| Keywords: | molecular dynamics vibrational relaxation computer simulation |
| 本文献已被 CNKI 等数据库收录！ |
