Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA.
J Chem Phys. 2009 Dec 14;131(22):224703. doi: 10.1063/1.3264972.
Quantum chemistry-based dipole polarizable and nonpolarizable force fields have been developed for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular dynamics simulations of TATB crystals were performed for hydrostatic pressures up to 10 GPa at 300 K and for temperatures between 200 and 400 K at atmospheric pressure. The predicted heat of sublimation and room-temperature volumetric hydrostatic compression curve were found to be in good agreement with available experimental data. The hydrostatic compression curves for individual unit cell parameters were found to be in reasonable agreement with those data. The pressure- and temperature-dependent second-order isothermal elastic tensor was determined for temperatures between 200 and 400 K at normal pressure and for pressures up to 10 GPa on the 300 K isotherm. Simulations indicate considerable anisotropy in the mechanical response, with modest softening and significant stiffening of the crystal with increased temperature and pressure, respectively. For most properties the polarizable potential was found to yield better agreement with available experimental properties.
已经为 1,3,5-三氨基-2,4,6-三硝基苯（TATB）开发了基于量子化学的偶极可极化和非极化力场。在 300 K 下对 TATB 晶体进行了高达 10 GPa 的静水压力和 200 至 400 K 下的大气压力下的分子动力学模拟。预测的升华热和室温静水压缩曲线与可用的实验数据吻合良好。单个单元晶格参数的静水压缩曲线与这些数据吻合良好。在正常压力下，在 200 至 400 K 的温度下和在 300 K 等温线上高达 10 GPa 的压力下，确定了压力和温度相关的二阶等温弹性张量。模拟表明，机械响应具有相当大的各向异性，分别随着温度和压力的升高，晶体适度软化和显著变硬。对于大多数性质，可极化势与可用的实验性质吻合得更好。
