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High‐Pressure Characterization of the Cage‐Structured Explosive TEX by Dispersion‐Corrected DFT Calculations
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-09-04 , DOI: 10.1002/pssb.202000329 Wenpeng Wang 1 , Hanwei Li 1 , Qijun Liu 2 , Fusheng Liu 2 , Zhengtang Liu 3
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-09-04 , DOI: 10.1002/pssb.202000329 Wenpeng Wang 1 , Hanwei Li 1 , Qijun Liu 2 , Fusheng Liu 2 , Zhengtang Liu 3
Affiliation
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4,10‐Dinitro‐2,6,8,12‐tetraoxa‐4,10‐diazaisowurtzitane (TEX) is one of the densest N‐nitramine explosives. This work reports the structure, molecular interactions, equation of state, and electronic properties of TEX using dispersion‐corrected density functional theory (DFT‐D) calculations. The simulated lattice parameters and molecular interactions are in good agreement with the experimental data at ambient pressure. Furthermore, the high‐pressure characterization of TEX is studied as well. A good agreement of the simulated and experimental unit‐cell constants is obtained as a function of pressure up to 10 GPa, and a structural change is identified at around 1.5 GPa. The pressure dependence of the molecular geometries and interactions confirm this change and suggest that it involves a pressure‐induced distorted nitro functional group. Moreover, the equation of state of TEX in the range of 0–10 GPa is determined by fitting the pressure–volume (P–V) data to the Birch–Murnahan equation of state. From the first‐principles bandgap criterion, the impact sensitivity of TEX under high pressure is predicted.
中文翻译：
通过色散校正DFT计算对笼式结构炸药TEX进行高压表征
4,10-二硝基-2,6,8,12-四恶唑-4,10-二氮杂异纤锌矿型结构烷烃（TEX）是最稠密的N之一硝硝胺炸药。这项工作使用色散校正的密度泛函理论（DFT-D）计算来报告TEX的结构，分子相互作用，状态方程和电子性质。模拟的晶格参数和分子相互作用与环境压力下的实验数据非常吻合。此外，还研究了TEX的高压特性。在高达10 GPa的压力下，获得了模拟和实验晶胞常数的良好一致性，并确定了1.5 GPa左右的结构变化。分子几何结构和相互作用的压力依赖性证实了这一变化，并表明它涉及压力诱导的硝基官能团畸变。此外，P–V）数据转化为Birch–Murnahan状态方程。根据第一性原则的能隙标准，可以预测TEX在高压下的冲击敏感性。
更新日期：2020-09-04
中文翻译：
通过色散校正DFT计算对笼式结构炸药TEX进行高压表征
4,10-二硝基-2,6,8,12-四恶唑-4,10-二氮杂异纤锌矿型结构烷烃（TEX）是最稠密的N之一硝硝胺炸药。这项工作使用色散校正的密度泛函理论（DFT-D）计算来报告TEX的结构，分子相互作用，状态方程和电子性质。模拟的晶格参数和分子相互作用与环境压力下的实验数据非常吻合。此外，还研究了TEX的高压特性。在高达10 GPa的压力下，获得了模拟和实验晶胞常数的良好一致性，并确定了1.5 GPa左右的结构变化。分子几何结构和相互作用的压力依赖性证实了这一变化，并表明它涉及压力诱导的硝基官能团畸变。此外，P–V）数据转化为Birch–Murnahan状态方程。根据第一性原则的能隙标准，可以预测TEX在高压下的冲击敏感性。
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