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Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives

机译:AB Initio对结晶炸药的能量转移率和影响敏感性研究

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摘要

Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and beta-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials. Published by AIP Publishing.
机译:通过平面波密度泛函理论计算预测各种结晶炸药的影响敏感性。 计算了TATB,PETN,FOX7,TEX,14DNI和β-HMX分子晶体的晶体结构和完全振动光谱。 发现了声子 - 波形耦合(与声子歧管和分子内振动模式之间的能量传递速率成比例)的相关性。发现了二次爆炸物的影响敏感性。 我们提出了一种基于AB Initio计算的方法,用于评估影响敏感性,因此可以有助于筛选用于化学合成的高能量材料的候选物。 通过AIP发布发布。

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