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

Mi Zhong, Qi-Jun Liu (), Han Qin, Zhen Jiao, Feng Zhao, Hai-Lin Shang, Fu-Sheng Liu and Zheng-Tang Liu
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Mi Zhong: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
Qi-Jun Liu: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
Han Qin: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
Zhen Jiao: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
Feng Zhao: National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics
Hai-Lin Shang: National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics
Fu-Sheng Liu: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
Zheng-Tang Liu: State Key Laboratory of Solidification Processing, Northwestern Polytechnical University

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 6, 1-12

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70744-1

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