A molecular dynamics simulation study of thermal conductivity anisotropy in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)

Chitsazi, Rezvan; Kroonblawd, Matthew P; Pereverzev, Andrey; Sewell, Tommy

doi:10.1088/1361-651x/ab62e3

Title: A molecular dynamics simulation study of thermal conductivity anisotropy in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)

Journal Article · 22 January 2020 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/ab62e3 · OSTI ID:1643762

Chitsazi, Rezvan ^[1]; Kroonblawd, Matthew P ^[2]; Pereverzev, Andrey ^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Molecular dynamics (MD) simulations were used to predict the thermal conductivity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) along directions normal to the (011), (110), and (010) crystal planes. These directions were selected based on the measured morphological importance of the corresponding crystal surfaces. A reverse non-equilibrium MD approach was used wherein a constant heat flux is imposed along a prescribed direction and the resulting steady-state temperature gradient determined. The coefficient of thermal conductivity λ is the quotient of heat flux and temperature gradient (i.e. Fourier's law). Finite-size effects and sensitivity to imposed heat flux were investigated. The results reveal a modest dependence of the conductivity on crystal orientation, significant finite-size effects, and low sensitivity to imposed flux so long as the Fourier's law analysis is limited to the spatial interval in the simulation cell for which the temperature gradient is constant. Infinite-length thermal conductivities were estimated by linear regression of λ^-1(L) versus reciprocal cell length L^-1 for each direction. The predicted values are systematically larger, but within a factor of two, than most published experimental determinations, the latter of which were obtained for pressed-powder or composite samples rather than oriented single crystals.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1643762

Report Number(s):: LLNL-JRNL--769352; LLNL-JRNL--786089; 983227

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 2 Vol. 28; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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