Fedorov Igor A, Fedorova Tatyana P, Zhuravlev Yuriy N
Physics Faculty, Kemerovo State University , Krasnaya 6, 650043, Kemerovo, Russia.
J Phys Chem A. 2016 May 26;120(20):3710-7. doi: 10.1021/acs.jpca.6b03335. Epub 2016 May 6.
We studied the structural and electronic properties of pentaerythritol tetranitrate (PETN) and erythritol tetranitrate (ETN) crystals within the framework of density functional theory with van der Waals interactions. The computed lattice parameters have good agreement with experimental data. Electronic and structural properties of the crystals under 0-20 GPa hydrostatic pressure were studied. The parameters of equations of state calculated from the theoretical data show good agreement with experiment within the studied pressure intervals. We have also calculated the detonation velocity and pressure.
我们在考虑范德华相互作用的密度泛函理论框架内研究了季戊四醇四硝酸酯（PETN）和赤藓醇四硝酸酯（ETN）晶体的结构和电子性质。计算得到的晶格参数与实验数据吻合良好。研究了0-20吉帕静水压力下晶体的电子和结构性质。根据理论数据计算得到的状态方程参数在所研究的压力区间内与实验结果吻合良好。我们还计算了爆速和爆压。
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