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Title: Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study

The elastic constants of the α and γ polymorphs of cyclotrimethylene trinitramine (RDX) have been computed using dispersion corrected density functional theory (DFT). The DFT results validate the values obtained in several experiments using ultrasonic and impulsive stimulated thermal scattering techniques and disagree with those obtained using Brillouin scattering which, in general, exceed the other experimental and theoretical results. Compressibility diagrams at zero pressure are presented for the ab, ac, and bc crystallographic planes, and the anisotropic linear compressibility within the ac plane of α-RDX at 0 GPa, observed using ultrasonic and impulsive stimulated thermal scattering measurements, is verified using DFT. The pressure dependence of the elastic constants of α-RDX (0–4 GPa) and γ-RDX (4–8 GPa) is also presented.
Authors:
 [1]
  1. U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)
Publication Date:
OSTI Identifier:
22314541
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 5; Other Information: (c) 2014 U.S. Government; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANISOTROPY; BRILLOUIN EFFECT; COMPRESSIBILITY; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL METHOD; DIAGRAMS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; QUANTUM MECHANICS