Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations

Fedorov Igor A.; Fedorova Tatyana P.; Zhuravlev Yuriy N.

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Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations

机译：从第一性原理计算静水压力对ETN和PETN结构和电子性能的影响

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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.

机译：我们在密度泛函理论与范德华相互作用的框架内研究了季戊四醇四硝酸酯（PETN）和季戊四醇四硝酸酯（ETN）晶体的结构和电子性质。计算出的晶格参数与实验数据吻合良好。研究了在0-20 GPa静水压力下晶体的电子和结构性质。由理论数据计算出的状态方程参数与所研究的压力区间内的实验吻合良好。我们还计算了爆炸速度和压力。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第20期|共8页
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Fedorov Igor A.; Fedorova Tatyana P.; Zhuravlev Yuriy N.;
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3. Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations [J] . Fedorov Igor A., Fedorova Tatyana P., Zhuravlev Yuriy N. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第20期

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Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations

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