An attempt was made to develop a general description of impact sensitivity. For this purpose a set of 24 well-known, as well as recently synthesized, C–H–N–O–Cl explosives covering the wide range of impact sensitivity (h₅₀ = 9–320 cm) was studied using first-principles calculations at different external pressures. To quantify impact sensitivity, a theoretical approach was developed based on the solid-state derived criteria, which include triggering pressure, average number of electrons per atom, crystal morphology, energy content and melting temperature. These criteria follow from the theoretical consideration of the crystal compression caused by an impact event. Apart of the compression, the influence of crystal habit shapes and energy content are also discussed. The main idea is in the electron flow probability from valence to conduction bands in a solid. To support the developed theoretical background, the corresponding numerical illustration is presented in the paper. The obtained empirical correlation exhibits a significant regression coefficient (R² = 0.83). Furthermore, the found criteria have complementary character. When using them individually, the correlation becomes poor or even vanishes. Thus, a sensitive to impact explosive is expected to be more easily convertible to the metal upon compression, to possess a spherical crystal habit and to have a greater number of electrons per atom as well as a high energy content and a low melting temperature. Consequently, an insensitive explosive has the inverse characterization.

中文翻译：

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基于固态推导准则的冲击敏感度量化

试图发展对冲击敏感性的一般描述。为此目的，涵盖了广泛的撞击敏感性（h ₅₀= 9-320 cm）是在不同外部压力下使用第一性原理计算的。为了量化冲击灵敏度，基于固态衍生标准开发了一种理论方法，包括触发压力，每个原子的平均电子数，晶体形态，能量含量和熔化温度。这些标准是从理论上考虑由冲击事件引起的晶体压缩。除了压缩以外，还讨论了晶体习性形状和能量含量的影响。主要思想是固体中从价电子到导带的电子流动概率。为了支持已发展的理论背景，在本文中提供了相应的数字插图。所获得的经验相关性表现出显着的回归系数（R ²＝ 0.83）。此外，发现的标准具有互补性。单独使用它们时，相关性变差甚至消失。因此，预期对撞击炸药敏感的物质在压缩时更容易转化为金属，具有球形的晶体习性，并且每个原子具有更多的电子，以及高能量含量和低熔化温度。因此，不敏感的炸药具有相反的特征。