高温高压下CL-20的晶格参数和力学性能理论模拟

Theoretical predictions of lattice parameters and mechanical properties of CL-20 under the temperature and pressure

摘要:

利用分子动力学结合COMPASS力场方法研究高能含能材料六硝基六氮杂异伍兹烷. 模拟室温下ε晶相CL-20在0~10 GPa压强区间, α晶相、β晶相和晶相CL-20在0~20 GPa压强区间的晶格参数和弹性常数. 同时还模拟了室压下CL-20在100~500 K温度区间的晶格参数和弹性常数. 对于自然状态下最稳定的ε晶相CL-20，我们模拟得到的晶格常数、晶胞体积-压强关系和弹性常数理论结果和实验数据非常吻合. 所以对其它晶相CL-20模拟结果的准确性提供了佐证. 理论预测CL-20在不同温度和压强下的晶格常数和力学性能对于工程应用具有积极的指导意义.

Abstract:

The molecular dynamics simulations with condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field have been employed to study high energetic material CL-20. The lattice parameters and elastic constants in the pressure range of 0~10 GPa (for ε-CL-20) and 0~20 GPa (for α-, β-, and -CL-20) at room temperature, and in the temperature range of 100~500 K at room pressure are predicted. The good agreement of lattice parameters, pressure-volume relation and elastic constants of the greatest stability phase ε-CL-20 shows the accuracy of our simulations. The theoretical predictions of lattice parameters and mechanical properties of CL-20 under temperature and pressure can provide powerful guidelines for the engineering application and await further experimental confirmation.