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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Fedorova, Tatyana P. Fedorov, Igor A. Zhuravlev, Yuriy N.
Description	Author Affiliation: Fedorov IA ( Physics Faculty, Kemerovo State University , Krasnaya 6, 650043, Kemerovo, Russia.); Fedorova TP ( Physics Faculty, Kemerovo State University , Krasnaya 6, 650043, Kemerovo, Russia.); Zhuravlev YN ( Physics Faculty, Kemerovo State University , Krasnaya 6, 650043, Kemerovo, Russia.)
Abstract	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.
ISSN	10895639
Issue Number	20
Journal	The Journal of Physical Chemistry A
Volume Number	120
e-ISSN	15205215
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2016-05-26
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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