First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX)

Conroy, M. W. and Oleynik, I. I. and Zybin, S. V. and White, C. T. (2008) First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX). Journal of Applied Physics, 104 (5). Art. No. 053506. ISSN 0021-8979. doi:10.1063/1.2973689. https://resolver.caltech.edu/CaltechAUTHORS:CONjap08

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Abstract

First-principles density functional theory calculations have been performed to obtain constitutive relationships in the crystalline energetic material β-cyclotetramethylene tetranitramine (β-HMX). In addition to hydrostatic loading, uniaxial compressions in the directions normal to the {100}, {010}, {001}, {110}, {101}, {011}, and {111} planes have been performed to investigate the anisotropic equation of state (EOS). The calculated lattice parameters and hydrostatic EOS are in reasonable agreement with the available experimental data. The uniaxial compression data show a significant anisotropy in the principal stresses, change in energy, band gap, and shear stresses, which might lead to the anisotropy of the elastic-plastic shock transition and shock sensitivity of β-HMX.

Item Type:

Article

Related URLs:

URL	URL Type	Description
http://dx.doi.org/10.1063/1.2973689	DOI	UNSPECIFIED
http://link.aip.org/link/?JAPIAU/104/053506/1	Publisher	UNSPECIFIED

Additional Information:

© 2008 American Institute of Physics. Received 14 May 2008; accepted 26 June 2008; published 5 September 2008. The authors wish to thank D. Hooks, M. Nicol, S. Peiris, and O. Tschauner for stimulating discussions. The work at USF was supported by the Office of Naval Research (ONR) through the Naval Research Laboratory (NRL) (Grant Nos. N00173-06-1-G022 and N00173-08-2-C002) and partly by the Army Research Office through the Multi-University Research Initiative on Insensitive Munitions (Grant No. W901NF-05-1-0266) and DURIP (Grant No. W911NF-07-1-0212). The work at Caltech was supported by the Office of Naval Research (ONR) (Grant No. N00014-05-1-0778) and the Army Research Office through the Multi-University Research Initiative on Insensitive Munitions (Grant No. W911NF-05-1-0345). The work at NRL was supported by ONR both directly (Grant No. N00014-08-WX-20138) and through NRL. The computations were performed using NSF Teragrid computational facilities (Grant No. TG-DMR070018N).

Funders:

Funding Agency	Grant Number
Office of Naval Research	N00173-06-1-G022
Office of Naval Research	N00173-08-2-C002
Army Research Office	W901NF-05-1-0266
Army Research Office	W911NF-07-1- 0212
Office of Naval Research	N00014-05-1-0778
Army Research Office	W911NF-05-1-0345
Office of Naval Research	N00014-08-WX-20138
Naval Research Laboratory	UNSPECIFIED
National Science Foundation	TG-DMR070018N

Subject Keywords:

compressive strength, density functional theory, elasticity, energy gap, equations of state, explosives, lattice constants, organic compounds, plasticity, shear strength

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DOI:

10.1063/1.2973689

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CaltechAUTHORS:CONjap08

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https://resolver.caltech.edu/CaltechAUTHORS:CONjap08

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No commercial reproduction, distribution, display or performance rights in this work are provided.

ID Code:

11584

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CaltechAUTHORS

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Deposited On:

08 Sep 2008 21:44

Last Modified:

08 Nov 2021 22:00

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