Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations.
作者： Igor A. Fedorov , Tatyana P. Fedorova , Yuriy N. Zhuravlev
关键词: Lattice (order) 、 Detonation velocity 、 van der Waals force 、 Density functional theory 、 Chemistry 、 Erythritol tetranitrate 、 Pentaerythritol tetranitrate 、 Hydrostatic pressure 、 Electronic properties 、 Condensed matter physics 、 Thermodynamics
摘要: We studied the structural and electronic properties of pentaerythritol tetranitrate (PETN) erythritol (ETN) crystals within framework density functional theory with van der Waals interactions. The computed lattice parameters have good agreement experimental data. Electronic under 0-20 GPa hydrostatic pressure were studied. equations state calculated from theoretical data show experiment intervals. also detonation velocity pressure.
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