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 proceedingConference contribution

4 Scopus citations

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 languageEnglish (US)
Title of host publicationSHOCK COMPRESSION OF CONDENSED MATTER - 2005
Subtitle of host publicationProceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages573-576
Number of pages4
DOIs
StatePublished - 2006
EventSHOCK 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: Jul 31 2005Aug 5 2005

Publication series

NameAIP Conference Proceedings
Volume845 I
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
CountryUnited States
CityBaltimore, MD
Period7/31/058/5/05

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Energetic materials at high compression: First-principles density functional theory and reactive force field studies'. Together they form a unique fingerprint.

Cite this