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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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.

Original language	English
Title of host publication	SHOCK COMPRESSION OF CONDENSED MATTER - 2005
Subtitle of host publication	Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages	573-576
Number of pages	4
DOIs	https://doi.org/10.1063/1.2263387
Publication status	Published - 1 Dec 2006
Externally published	Yes
Event	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, United States Duration: 31 Jul 2005 → 5 Aug 2005

Publication series

Name	AIP Conference Proceedings
Volume	845 I
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Country/Territory	United States
City	Baltimore, MD
Period	31/07/05 → 5/08/05

Keywords

EOS
Energetic materials
Interatomic potentials
Molecular dynamics
PETN

Access to Document

10.1063/1.2263387

Cite this

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. In SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter (pp. 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. pp. 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. in 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, pp. 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, United States, 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).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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

UR - https://www.scopus.com/pages/publications/33846233472

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. In 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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