Accession Number : ADA558973


Title :   First-Principles Thermodynamics of Energetic Materials


Descriptive Note : Conference paper


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC


Personal Author(s) : Landerville, Aaron C ; Conroy, Michael W ; Lin, You ; Budzevich, Mikalai ; White, Carter T ; Oleynik, I I


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a558973.pdf


Report Date : Jan 2012


Pagination or Media Count : 6


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.


Descriptors :   *EQUATIONS OF STATE , DENSITY FUNCTIONAL THEORY , EXPLOSIVES , SYMPOSIA , THERMAL PROPERTIES


Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Thermodynamics


Distribution Statement : APPROVED FOR PUBLIC RELEASE