Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine

Creators: Conroy, M. W.; Oleynik, I. I.; Zybin, S. V.; White, C. T.

Abstract

Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory. The equilibrium properties of alpha-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state (EOS), have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of alpha-RDX by performing uniaxial compressions normal to several low-index planes, {100}, {010}, {001}, {110}, {101}, {011}, and {111}, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of alpha-RDX under shock loading.

Additional Information

© 2008 American Institute of Physics. Received 11 August 2008; accepted 9 October 2008; published 1 December 2008. The work at USF was supported by the Office of Naval Research (ONR) through the Naval Research Laboratory (NRL) and partly by the Army Research Office (ARO) through the Multi-University Research Initiative (MURI) on Insensitive Munitions (IM) and the Center for Integrated Functional Materials at the USF Physics department. The work at Caltech was supported by ONR and the ARO through the MURI on IM. The work at NRL was supported by ONR both directly and through NRL. The computations were performed using NSF Teragrid computational facilities.

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