在外部电场下的β-HMX的分子结构,双极时刻和电子特性从第一原理计算中得出
Yu-Shi Liu1, Wei Zeng2, Fu-Sheng Liu1
1Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, People's Republic of China.
外部电场降低了β-hexanitrohexaazaisowurtzitane (β-HMX) 爆炸物的稳定性. [010]方向显示出最高的灵敏度,因为有效质量较低,增强了分解.
科学领域:
- 计算材料科学 计算材料科学
- 化学物理 化学物理
- 爆炸物工程 爆炸物工程
背景情况:
- β-hexanitrohexaazaisowurtzitane (β-HMX) 是一种高性能爆炸物.
- 了解影响爆炸敏感性的因素对于安全性和性能至关重要.
- 外部电场是影响能量材料的潜在因素.
研究的目的:
- 研究外部电场对β-HMX.敏感度的影响.
- 确定电场如何影响β-HMX的分子结构和电子特性.
- 为了确定对电场最敏感的晶体学方向.
主要方法:
- 使用了第一原则计算.
- 分析了分子结构,二极矩和电子特性.
- 在不同的电场下,对β-HMX晶体和单个分子进行了模拟.
主要成果:
- 沿[100],[010],[001]方向增加的电场降低了β-HMX的稳定性.
- 稳定性降低的关键指标包括增加的债券长度,增加的Qnitro值,增加的静电潜力和减少的带间隙.
- [010]方向显示了最高的灵敏度,与较小的有效质量相关.
- 由于极化,外部电场增强了单个β-HMX分子中的N1-N3键分解.
结论:
- 外部电场显著影响β-HMX的稳定性和灵敏性.
- [010]晶体学方向特别容易受到电场引起的不稳定.
- 在单个β-HMX分子中,极化效应比在晶体中更为明显.
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