Eur. Phys. J. B (2017) 90: 115
https://doi.org/10.1140/epjb/e2017-70744-1

Regular Article

Influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane

¹ School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, P.R. China
² Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China
³ National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, P.R. China
⁴ State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, P.R. China

^a e-mail: qijunliu@home.swjtu.edu.cn

Received: 24 December 2016
Received in final form: 2 March 2017
Published online: 19 June 2017

Abstract

First-principles calculations were employed to investigate the influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane. The obtained structural parameters based on the GGA-PBE +G calculations are in good agreement with theoretical and experimental data. The rotation of methyl group appears under pressure, which influences the mechanical, thermal properties and sensitivity of solid NM. The anisotropy of elasticity, sound velocity and Debye temperature under pressure have been shown, which are related to the thermal properties of solid NM. The enhanced sensitivity with the increasing pressure has been discussed and the change of the most likely transition path is associated with methyl group.