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First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

Conroy, M. W. and Oleynik, I. I. and Zybin, S. V. and White, C. T. (2008) First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate. Physical Review B, 77 (9). Art. No. 094107. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:CONprb08

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Abstract

First-principles density functional theory (DFT) calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate (PETN-I), a crystalline energetic material. The isotropic equation of state (EOS) for hydrostatic compression has been extended to include uniaxial compressions in the <100>, <010>, <001>, <110>, <101>, <011>, and <111> crystallographic directions up to a compression ratio of V/V0=0.70. DFT predicts equilibrium properties such as lattice parameters and elastic constants, as well as the hydrostatic EOS, in agreement with available experimental data. Our results show a substantial anisotropy of various properties of PETN-I upon uniaxial compression. To characterize the anisotropic traits of PETN, different physical properties of the uniaxially compressed crystal such as the energy per atom, band gap, and stress tensor have been evaluated as a function of compression ratio. The maximum shear stresses were calculated and examined for a correlation with the anisotropy in shock-initiation sensitivity.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.77.094107DOIUNSPECIFIED
Additional Information:©2008 The American Physical Society. (Received 21 November 2007; published 7 March 2008) The work at USF was supported by the Office of Naval Research (ONR) through the Naval Research Laboratory (NRL) (Grants No. N00173-06-1-G022 and No. 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). 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).
Subject Keywords:density functional theory; elastic constants; energy gap; equations of state; lattice constants; organic compounds; shock wave effects
Issue or Number:9
Record Number:CaltechAUTHORS:CONprb08
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:CONprb08
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:9717
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:10 Mar 2008
Last Modified:03 Oct 2019 00:03

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