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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. 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:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.2973689DOIUNSPECIFIED
http://link.aip.org/link/?JAPIAU/104/053506/1PublisherUNSPECIFIED
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 AgencyGrant Number
Office of Naval ResearchN00173-06-1-G022
Office of Naval ResearchN00173-08-2-C002
Army Research OfficeW901NF-05-1-0266
Army Research OfficeW911NF-07-1- 0212
Office of Naval ResearchN00014-05-1-0778
Army Research OfficeW911NF-05-1-0345
Office of Naval ResearchN00014-08-WX-20138
Naval Research LaboratoryUNSPECIFIED
National Science FoundationTG-DMR070018N
Subject Keywords:compressive strength, density functional theory, elasticity, energy gap, equations of state, explosives, lattice constants, organic compounds, plasticity, shear strength
Issue or Number:5
Record Number:CaltechAUTHORS:CONjap08
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:CONjap08
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11584
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:08 Sep 2008 21:44
Last Modified:03 Oct 2019 00:20

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