Theoretical Study of the Local Vibrational Modes at Shock Wave Front for Energetic Material,Propellants, Explosives, Pyrotechnics

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Theoretical Study of the Local Vibrational Modes at Shock Wave Front for Energetic Material
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2020-08-04 , DOI: 10.1002/prep.202000073
Yao Long ₁ , Jun Chen _{1,

2}

Affiliation

We evaluate the shock wave profile of β‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (β‐HMX) by steady flow theory and calculate the force constants by density functional theory. Based on these results, a method to calculate the local phonon states at shock front is developed. We find that the phonon density of states (PDOS) of shock front is non‐intersect with the PDOS of crystal, and obtain four important vibrational modes for shock wave: N−NO₂ stretch, NO wagging, CH₂ wagging, and N‐NC₂ stretch. According to the vibrational modes, the initial decomposition reactions of β‐HMX at shocked state are denitrification, hydrogen transfer, and ring‐opening reactions.

中文翻译：

高能材料冲击波波前局部振动模态的理论研究

我们通过稳流理论评估β-八氢-1,3,5,7-四硝基-1,3,5,7-四唑啉（β - HMX）的冲击波轮廓，并通过密度泛函理论计算力常数。基于这些结果，开发了一种计算激波前沿局部声子状态的方法。我们发现激波锋的声子态密度（PDOS）与晶体的PDOS不相交，并获得了激波的四个重要振动模式：N−NO ₂拉伸，NO摆动，CH ₂摆动和N‐ NC ₂拉伸。根据振动模式，β－ HMX在激波状态下的初始分解反应为反硝化，氢转移和开环反应。

更新日期：2020-10-05

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