A direct method to calculate thermal conductivity and its application in solid HMX

Y Long and J Chen and YG Liu and FD Nie and JS Sun, JOURNAL OF PHYSICS- CONDENSED MATTER, 22, 185404 (2010).

DOI: 10.1088/0953-8984/22/18/185404

The calculation of thermal conductivity for complex material systems is a challenging problem in computational materials science. Its key point is to calculate heat flux. In this work, we derive a concise formula for this purpose based on the equation of motion and then use it to study the thermal conduction properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which is a widely used plastic-bonded explosive (PBX). The results are in fair agreement with experiments and show a distinct thermal conduction anisotropy for HMX single crystals. Then we investigate some key issues of thermal conductivity, such as its temperature-dependence and composition-dependence. A series of interesting results are obtained.

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