Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study
- U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)
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.
- OSTI ID:
- 22314541
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 5; Other Information: (c) 2014 U.S. Government; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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