Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations |
| |
Authors: | Lai-Yu Lu Xiao-Lin Zhou Xiang-Rong Chen |
| |
Affiliation: | 1. College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;3. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
| |
Abstract: | The molecular dynamics simulations (MD) are used to calculate the structural, vibrational and thermodynamic properties of pentaerythritol (PE) crystal up to 4 GPa. The pressure effect for the cell volume, lattice constants, and molecular geometry of solid PE are presented and discussed. It is observed that the C–C bonds has maximum variation, followed by C–H and C–O bonds, which means decomposition of the initial explosion may begin with the C–C bonds. The vibrational frequencies at ambient conditions slightly more than experimental results, and the pressure-induced frequency shifts of these modes are discussed. |
| |
Keywords: | Molecular dynamics High pressure High explosives Vibrational properties |
本文献已被 ScienceDirect 等数据库收录! |
|