skip to main content

Title: Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

The influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T = 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0–50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra- and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data.
Authors:
 [1]
  1. Russian Federal Nuclear Center − All-Russian Research Institute of Technical Physics (RFNC-VNIITF), Snezhinsk, Chelyabinsk Region (Russian Federation)
Publication Date:
OSTI Identifier:
22412903
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPRESSION; CORRECTIONS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DIAGRAMS; ELASTICITY; MOLECULAR CRYSTALS; MOLECULAR STRUCTURE; POTENTIALS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SOUND WAVES; TATB; WAVE PROPAGATION