Accession Number:

ADA558973

Title:

First-Principles Thermodynamics of Energetic Materials

Descriptive Note:

Conference paper

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC

Report Date:

2012-01-01

Pagination or Media Count:

6.0

Abstract:

Using density functional theory with empirical van der Waals corrections, cold pressure curves were calculated and combined with the quasi-harmonic approximation to study thermodynamical properties of several energetic molecular solids. Vibration spectra at each compression were calculated and used for including temperature and zero-point energy contributions to the free energy. Equilibrium properties at temperatures of experiments, as well as hydrostatic equations of state, specific heat capacities, and coefficients of thermal expansion, were obtained and compared to experiment.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Thermodynamics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE