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

Igor A Fedorov; Tatyana P Fedorova; Yuriy N Zhuravlev

doi:10.1021/acs.jpca.6b03335

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

J Phys Chem A. 2016 May 26;120(20):3710-7. doi: 10.1021/acs.jpca.6b03335. Epub 2016 May 6.

Authors

Igor A Fedorov¹, Tatyana P Fedorova¹, Yuriy N Zhuravlev¹

Affiliation

¹ Physics Faculty, Kemerovo State University , Krasnaya 6, 650043, Kemerovo, Russia.

PMID: 27128718
DOI: 10.1021/acs.jpca.6b03335

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.