First-Principles Thermodynamics of Energetic Materials

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.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2012
Accession Number
ADA558973

Entities

People

  • Aaron C. Landerville
  • Carter T. White
  • I. I. Oleynik
  • Michael W. Conroy
  • Mikalai Budzevich
  • You Lin

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Counter IED
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Compression
  • Density Functional Theory
  • Energetic Materials
  • Energy
  • Equations
  • Equations Of State
  • Free Energy
  • Heat Capacity
  • Heat Energy
  • Materials
  • Mechanical Properties
  • Physics
  • Specific Heat
  • Spectra
  • Thermal Expansion
  • Thermal Properties
  • Thermodynamics

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Combustion Dynamics and Shock Wave Physics.
  • Quantum Chemistry