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

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