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Updated: Jun 3, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
A direct method to calculate thermal conductivity and its application in solid HMX
1Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088, People's Republic of China.
Abstract:
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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