物理化学学报 >> 1990, Vol. 6 >> Issue (05): 605-608.doi: 10.3866/PKU.WHXB19900517

研究简报 上一篇    下一篇

LiCl熔盐和玻璃的速度自相关函数和振动频谱

徐桦; 邵俊; 汤正诠   

  1. 苏州师范专科学校;上海科学技术大学
  • 收稿日期:1989-08-14 修回日期:1989-11-27 发布日期:1990-10-15
  • 通讯作者: 邵俊

The Velocity Autocorrelation Function and the Spectral Density of LiCl Calculated by Molecular Dynamics Method

Xu Hua; Shao Jun; Tang Zheng-Quan   

  1. Suzhou Teacher's College;Shanghai University of Science and Technology, Shanghai 201800
  • Received:1989-08-14 Revised:1989-11-27 Published:1990-10-15
  • Contact: Shao Jun

Abstract: The velocity autocorrelation function and the spectral density of LiCL melt and LiCL glass have been calculated based on the phase orbit obtained from molecular dynamics simulation. The results showed that the spectral densities of both melt and glass can be described as a linear combination of those damped oscillation and Brownian motion. So the movement of ions in LiCL system can be regarded roughly as the superposition of the damped oscillatory motion and Brownian movement. The coulombian force existed in LiCL system made the oscillatory motion more stronger than that in other liquide. It is found through the calculation, the higher the temperature the intenser the Brownian motion and the lower the ω value of the peak of Ψ(ω).