Energetic materials at high compression: First-principles density functional theory and reactive force field studies

I. I. Oleynik; M. Conroy; S. V. Zybin; L. Zhang; A. C. Van Duin; W. A. Goddard; C. T. White

doi:10.1063/1.2263387

Energetic materials at high compression: First-principles density functional theory and reactive force field studies

I. I. Oleynik
, M. Conroy
, S. V. Zybin
, L. Zhang
, A. C. Van Duin
, W. A. Goddard
, C. T. White

University of South Florida, Tampa
California Institute of Technology
Naval Research Laboratory

Résultats de recherche: Le chapitre dans un livre, un rapport, une anthologie ou une collection › Contribution à une conférence › Revue par des pairs

Résumé

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.

langue originale	Anglais
titre	SHOCK COMPRESSION OF CONDENSED MATTER - 2005
Sous-titre	Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages	573-576
Nombre de pages	4
Les DOIs	https://doi.org/10.1063/1.2263387
état	Publié - 1 déc. 2006
Modification externe	Oui
Evénement	SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Baltimore, MD, États-Unis Durée: 31 juil. 2005 → 5 août 2005

Série de publications

Nom	AIP Conference Proceedings
Volume	845 I
ISSN (imprimé)	0094-243X
ISSN (Electronique)	1551-7616

Une conférence

Une conférence	SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pays/Territoire	États-Unis
La ville	Baltimore, MD
période	31/07/05 → 5/08/05

Accès au document

10.1063/1.2263387

Contient cette citation

Oleynik, I. I., Conroy, M., Zybin, S. V., Zhang, L., Van Duin, A. C., Goddard, W. A., & White, C. T. (2006). Energetic materials at high compression: First-principles density functional theory and reactive force field studies. Dans SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter (p. 573-576). (AIP Conference Proceedings; Vol 845 I). https://doi.org/10.1063/1.2263387

Oleynik, I. I. ; Conroy, M. ; Zybin, S. V. et al. / Energetic materials at high compression : First-principles density functional theory and reactive force field studies. SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. 2006. p. 573-576 (AIP Conference Proceedings).

@inproceedings{1151bacd4a404ba9bd769c025e2e5df2,

title = "Energetic materials at high compression: First-principles density functional theory and reactive force field studies",

abstract = "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.",

keywords = "EOS, Energetic materials, Interatomic potentials, Molecular dynamics, PETN",

author = "Oleynik, \{I. I.\} and M. Conroy and Zybin, \{S. V.\} and L. Zhang and \{Van Duin\}, \{A. C.\} and Goddard, \{W. A.\} and White, \{C. T.\}",

year = "2006",

month = dec,

day = "1",

doi = "10.1063/1.2263387",

language = "English",

isbn = "0735403414",

series = "AIP Conference Proceedings",

pages = "573--576",

booktitle = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005",

note = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter ; Conference date: 31-07-2005 Through 05-08-2005",

}

Oleynik, II, Conroy, M, Zybin, SV, Zhang, L, Van Duin, AC, Goddard, WA & White, CT 2006, Energetic materials at high compression: First-principles density functional theory and reactive force field studies. Dans SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. AIP Conference Proceedings, VOL. 845 I, p. 573-576, SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Baltimore, MD, États-Unis, 31/07/05. https://doi.org/10.1063/1.2263387

Energetic materials at high compression: First-principles density functional theory and reactive force field studies. / Oleynik, I. I.; Conroy, M.; Zybin, S. V. et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. 2006. p. 573-576 (AIP Conference Proceedings; Vol 845 I).

Résultats de recherche: Le chapitre dans un livre, un rapport, une anthologie ou une collection › Contribution à une conférence › Revue par des pairs

TY - GEN

T1 - Energetic materials at high compression

T2 - SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter

AU - Oleynik, I. I.

AU - Conroy, M.

AU - Zybin, S. V.

AU - Zhang, L.

AU - Van Duin, A. C.

AU - Goddard, W. A.

AU - White, C. T.

PY - 2006/12/1

Y1 - 2006/12/1

N2 - 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.

AB - 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.

KW - EOS

KW - Energetic materials

KW - Interatomic potentials

KW - Molecular dynamics

KW - PETN

U2 - 10.1063/1.2263387

DO - 10.1063/1.2263387

M3 - Conference contribution

AN - SCOPUS:33846233472

SN - 0735403414

SN - 9780735403413

T3 - AIP Conference Proceedings

SP - 573

EP - 576

BT - SHOCK COMPRESSION OF CONDENSED MATTER - 2005

Y2 - 31 July 2005 through 5 August 2005

ER -

Oleynik II, Conroy M, Zybin SV, Zhang L, Van Duin AC, Goddard WA et al. Energetic materials at high compression: First-principles density functional theory and reactive force field studies. Dans SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. 2006. p. 573-576. (AIP Conference Proceedings). doi: 10.1063/1.2263387

Energetic materials at high compression: First-principles density functional theory and reactive force field studies

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