论文标题
弹性各向异性为1,3,5-三氨基-2,4,6-三硝基苯作为温度和压力的函数:一项分子动力学研究
Elastic anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a function of temperature and pressure: A Molecular Dynamics study
论文作者
论文摘要
在各种温度和压力条件下,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)及其二阶等温弹性张量的方程。与以前的钻石砧细胞实验相似的静液压压力在[0,66] GPA范围内施加,并且与最新版本的全原子完全柔滑的分子力场一起选择了100至900 K之间的温度。通过拟合Cauchy应力与线性应变曲线,使用普通的胡克定律计算等温弹性常数。沿着等速途径,发现TATB的单晶刚度会经历线性软化,在高压下保持其弹性各向异性的同时,在高压下较不明显。另一方面,沿等温路径,在弹性常数中观察到非线性增加,并且各向异性显着降低。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方程的“准备插入”的分析公式和依赖压力 - 温度依赖性的非线性弹性。
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 within the range [0, 66] 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. Along isobaric pathways, TATB single crystal stiffness is found to undergo linear softening, less pronounced at high pressure, while maintaining its elastic anisotropy. On the other hand, along an isothermal pathways, a non-linear increase is observed in the elastic constants with a significant decrease in anisotropy. Towards a precise mesoscopic modeling 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.