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在TKX-50晶体内部缺陷的模拟

Siqi Qiu¹, Xue Zhao¹, Yuanyuan Li¹

¹State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.

Materials (Basel, Switzerland)

|June 10, 2023

概括

在1,1'-Dihydroxy-5,5'-bi-tetrazolium dihydroxylamine盐 (TKX-50) 晶体中的缺陷影响了灵敏度. 分子动力学模拟揭示了晶体缺陷 (如空位,位移和兴奋剂) 如何影响TKX-50的特性和易感性.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
晶体学晶体学是指结晶学.

背景情况:

1,1'-Dihydroxy-5,5'-bi-tetrazolium dihydroxylamine盐 (TKX-50) 是一种高能,低灵敏度的爆炸物,具有显著的应用潜力.
直接合成TKX-50的结果是不规则的晶体形态和大面积比,对其灵敏度产生负面影响,并限制大规模使用.
内部晶体缺陷对TKX-50的性能和灵敏性至关重要,使得它们的研究在理论上具有重要意义,并且在实践中具有价值.

研究的目的:

为了研究TKX-50晶体的微观特性.
为了确定微观参数和宏观敏感性之间的相关性.
了解特定晶体缺陷对TKX-50能量特性的影响.

主要方法:

开发规模化的TKX-50晶体模型,包括三种类型的缺陷:空位,脱位和注.
应用分子动力学模拟来分析这些有缺陷的晶体模型的行为.
缺陷对关键性质的影响的评估:启动键的长度,密度,结合二原子相互作用能量和凝聚性能量密度.

主要成果:

模拟表明,增加的启动键长度和缺陷百分比与更高的晶体灵敏度相关.
缺陷被证明可以激活启动器的N-N键,减少键连接的二原子能量,凝聚力的能量密度和整体密度.
在微观模型参数 (与缺陷相关) 和宏观敏感性之间建立了初步联系.

结论:

晶体缺陷通过改变其基本能量特性,显著影响TKX-50的灵敏度.
分子动力学模拟提供了一种有价值的方法,可以根据其微观结构特征预测能量材料的灵敏度.
这些发现为实验设计提供了指导,并且可以扩展到其他能量材料的研究.

关键词:

在TKX-50中使用.水晶的缺陷晶体的缺陷机械属性机械属性机械属性分子动力学分子动力学灵敏度灵敏度灵敏度灵敏度灵敏度

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