A method to calculate the thermal conductivity of HMX under high pressure

Y Long and YG Liu and FD Nie and J Chen, PHILOSOPHICAL MAGAZINE, 92, 1023-1045 (2012).

DOI: 10.1080/14786435.2011.637981

A method based on Debye theory is developed to calculate the thermal conductivity of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The phonon-phonon interaction model is built up for solid HMX. The phonon lifetime formula is derived by the phonon-phonon scattering mechanism, and the thermal conductivity tensor is derived by the phonon dispersion model. The thermal conductivities of alpha/beta/delta-HMX are calculated in the temperature range 0-700K and pressure range of 0-10 GPa. The phonon softening process of HMX is investigated. We have proven that the Debye frequency and thermal conductivity tend to 0 at the phonon softening point. A physical picture of the phonon-phonon interaction, phonon lifetime and phonon softening is built up.

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