Hydrostatic Pressure Effects on Structural and Electronic Properties of ETN and PETN from First-Principles Calculations
| Autor: | Yuriy N. Zhuravlev, I. A. Fedorov, Tatyana P. Fedorova |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Condensed matter physics Detonation velocity Hydrostatic pressure Thermodynamics Pentaerythritol tetranitrate 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences chemistry.chemical_compound symbols.namesake chemistry Lattice (order) 0103 physical sciences symbols Density functional theory Erythritol tetranitrate Physical and Theoretical Chemistry van der Waals force 0210 nano-technology Electronic properties |
| Zdroj: | The journal of physical chemistry. A. 120(20) |
| ISSN: | 1520-5215 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|