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