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首页> 外文期刊>RSC Advances >Thermomechanical properties and equation of state for the gamma-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine
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Thermomechanical properties and equation of state for the gamma-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine

机译：六氢-1,3,5-三硝基-1,3,5-三嗪的γ-多晶型的热力学性质和状态方程

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摘要

The thermomechanical properties of the gamma-polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) are predicted using a non-reactive fully flexible Smith and Bharadwaj molecular potential using molecular dynamics simulations. The elastic modulus tensor, coefficients of thermal expansion, and lattice constants are calculated as functions of pressure (4-11 GPa) and temperature (200-550 K). Much like alpha-RDX, the components of the elastic modulus tensor of gamma-RDX are found to increase monotonically with pressure, but soften only mildly with increasing temperature. Another interesting observation is that the b-lattice parameter is insensitive to temperature changes and is almost unchanged at higher pressures. A third order Birch-Murnaghan equation of state and the coefficients of thermal expansion are obtained from the pressure-volume-temperature (pVT) data. Around the alpha-gamma phase transition pressure, the coefficients of thermal expansion for gamma-RDX are greater than those of alpha-RDX. In contrast to alpha-RDX, the coefficients of thermal expansion for gamma-RDX exhibit negligible variation with pressure. The predicted values of the thermomechanical properties and crystal parameters agree reasonably well with experimental results and other molecular simulations reported in the literature.
机译：六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）的γ-多晶型的热力学性质是通过使用分子动力学模拟的非反应性完全柔性Smith和Bharadwaj分子势来预测的。计算弹性模量张量，热膨胀系数和晶格常数，作为压力（4-11 GPa）和温度（200-550 K）的函数。与α-RDX极为相似，发现γ-RDX的弹性模量张量的分量随压力单调增加，但随温度升高仅温和软化。另一个有趣的观察结果是b晶格参数对温度变化不敏感，并且在较高压力下几乎不变。从压力-体积-温度（pVT）数据获得三阶Birch-Murnaghan状态方程和热膨胀系数。在α-γ相变压力附近，γ-RDX的热膨胀系数大于α-RDX的热膨胀系数。与alpha-RDX相比，γ-RDX的热膨胀系数随压力的变化可忽略不计。热力学性质和晶体参数的预测值与实验结果和文献中报道的其他分子模拟相当吻合。

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