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Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies

Oleynik, I. I. and Conroy, M. and Zybin, S. V. and Zhang, L. and van Duin, A. C. T. and Goddard, W. A., III and White, C. T. (2006) Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 573-576. ISBN 0-7354-0341-4.

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We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential methods) and compared with experiment. Calculated energetics and isothermal equation of state (EOS) upon hydrostatic compression obtained by DFT and ReaxFF are both in good agreement with available experimental data. Our calculations of the hydrostatic EOS at zero temperature are extended to high pressures up to 50 GPa. The anisotropic characteristics of PETN upon uniaxial compression were also calculated by both ReaxFF and DFT.

Item Type:Book Section
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URLURL TypeDescription
van Duin, A. C. T.0000-0002-3478-4945
Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 2006 American Institute of Physics. IIO is supported by NSF-NIRT (ECS-0404137) and ARO-MURI (W901 1NF-05-1-0266). Funding at Caltech was provided by ONR and ARO-MURI. CTW is supported by ONR directly and through Naval Research Laboratory.
Funding AgencyGrant Number
Army Research Office (ARO)W901 1NF-05-1-0266
Office of Naval Research (ONR)UNSPECIFIED
Naval Research LaboratoryUNSPECIFIED
Subject Keywords:high-pressure effects; explosions; density functional theory; organic compounds; equations of state
Series Name:AIP Conference Proceedings
Issue or Number:845
Record Number:CaltechAUTHORS:OLEaipcp06a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5139
Deposited By: Archive Administrator
Deposited On:03 Oct 2006
Last Modified:02 Oct 2019 23:19

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