Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials
Abstract
An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.
- Publication:
-
Shock Compression of Condensed Matter 2009
- Pub Date:
- December 2009
- DOI:
- 10.1063/1.3295264
- Bibcode:
- 2009AIPC.1195..805C
- Keywords:
-
- density functional theory;
- high-pressure effects;
- explosions;
- 31.15.E-;
- 62.50.-p;
- 47.40.Rs;
- Density-functional theory;
- High-pressure effects in solids and liquids;
- Detonation waves