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

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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
    Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University)

  • Qi-Jun Liu

    (School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
    Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University)

  • Han Qin

    (School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
    Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University)

  • Zhen Jiao

    (School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China
    Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University)

  • 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
    Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University)

  • Zheng-Tang Liu

    (State Key Laboratory of Solidification Processing, Northwestern Polytechnical University)

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.

Suggested Citation

  • Mi Zhong & Qi-Jun Liu & Han Qin & Zhen Jiao & Feng Zhao & Hai-Lin Shang & Fu-Sheng Liu & Zheng-Tang Liu, 2017. "Influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(6), pages 1-12, June.
    • Handle: RePEc:spr:eurphb:v:90:y:2017:i:6:d:10.1140_epjb_e2017-70744-1
    DOI: 10.1140/epjb/e2017-70744-1
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    Solid State and Materials;

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