A molecular dynamics study of thermal conductivity of zirconium hydride
A molecular dynamics study of thermal conductivity of zirconium hydride
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DOI：
10.1016/s0925-8388(03)00171-3
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发表时间：
2003-08-11
影响因子：
6.2
通讯作者：
Matsui, H
中科院分区：
文献类型：
--
作者：
Konashi, K;Ikeshoji, T;Matsui, H
用非平衡分子动力学(NEMD)方法研究了声子对ZrH1.6热导率的贡献。计算的导热系数与实验结果的估计值进行了比较。考虑到NEMD中使用的势函数没有调整，以及Wiedemann-Franz关系式估计实验值的不确定性，模拟值与实验值之间的差异是可以接受的。用平衡分子动力学(EMD)方法对其振动模式进行了分析。指出了氢的高频振动模式对ZrH1.6导热的重要作用。(C)2003爱思唯尔B.V.保留所有权利。
Phonon contribution to thermal conductivity of ZrH1.6 is studied by nonequilibrium molecular dynamics (NEMD) method. Calculated thermal conductivities were compared with the values estimated from experiment results. The difference between simulated and experimental values is acceptable, considering no adjustment on potential function used in NEMD and uncertainty in estimation of the experimental value by Wiedemann-Franz relationship. The analysis of vibrational modes has been done by equilibrium molecular dynamics (EMD) method. It was pointed out that the high frequency vibration mode of hydrogen is important for heat conduction in ZrH1.6. (C) 2003 Elsevier B.V. All rights reserved.