Elastic Anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a Function of Temperature and Pressure: A Molecular Dynamics Study,Propellants, Explosives, Pyrotechnics

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Elastic Anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a Function of Temperature and Pressure: A Molecular Dynamics Study
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2022-06-15 , DOI: 10.1002/prep.202100384
Paul Lafourcade _{1,

2} , Jean‐Bernard Maillet _{1,

2} , Nicolas Bruzy _{1,

2} , Christophe Denoual _{1,

2}

Affiliation

The equation of state of the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well as its second-order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments were imposed up to 60 GPa and temperatures chosen between 100 and 900 K in conjunction with the most recent version of an all-atom fully flexible molecule force field. The isothermal elastic constants were computed using the generalized Hooke's law by fitting Cauchy stress vs. linear strain curves for pressures below 50 GPa. Along isobaric loadings, TATB single crystal stiffnesses are found to undergo softening, less pronounced at high pressure, while maintaining its elastic anisotropy. On the other hand, along an isothermal loading, a non-linear increase is observed in the elastic constants with respect to pressure with a significant decrease in anisotropy. Towards a precise mesoscopic modelling of TATB single crystal mechanical behavior, we provide “ready to plug-in” analytical formulations of the P, V, T equation of state and pressure-temperature dependent non-linear elasticity.

中文翻译：

1,3,5-三氨基-2,4,6-三硝基苯的弹性各向异性随温度和压力的变化：分子动力学研究

通过经典的分子动力学模拟计算了三斜化合物1,3,5-三氨基-2,4,6-三硝基苯（TATB）的状态方程及其二阶等温弹性张量在各种温度和压力条件下。与以前的金刚石砧座实验相似的静水压力被施加到高达 60 GPa 和选择在 100 和 900 K 之间的温度以及最新版本的全原子完全柔性分子力场。等温弹性常数是使用广义胡克定律通过拟合柯西应力与低于 50 GPa 压力的线性应变曲线来计算的。沿着等压载荷，发现 TATB 单晶刚度经历软化，在高压下不太明显，同时保持其弹性各向异性。另一方面，沿着等温载荷，观察到弹性常数相对于压力的非线性增加，而各向异性显着降低。为了对 TATB 单晶机械行为进行精确的介观建模，我们提供了 P、V、T 状态方程和压力-温度相关非线性弹性的“即用型”分析公式。

更新日期：2022-06-15

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