Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088, People's Republic of China.
J Phys Condens Matter. 2010 May 12;22(18):185404. doi: 10.1088/0953-8984/22/18/185404. Epub 2010 Apr 15.
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.
复杂材料体系热导率的计算是计算材料科学中的一个难题。其关键在于计算热通量。在这项工作中，我们基于运动方程推导出一个简洁的公式，并将其用于研究广泛应用于塑料粘结炸药（PBX）的八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（HMX）的热传导性质。结果与实验吻合较好，表明 HMX 单晶体具有明显的热传导各向异性。然后我们研究了热导率的一些关键问题，如温度依赖性和成分依赖性。得到了一系列有趣的结果。
