Molecular dynamics (MD) simulation is employed to compute thermal conductivity and dispersion curves for bulk silicon using the environment dependent interatomic potential. Thermal conductivity simulations using the Green-Kubo method are found to converge to the bulk value with 216 atoms or more. Computed values in the 300-1000 K range compare well with experiment. MD results are analyzed to obtain phonon dispersion curves along the [100] direction and compare well with those using the dynamical matrix approach. It is found that bulk thermal properties may be computed using MD in relatively small domains provided that the dominant energy-containing wavelengths are well resolved. (c) 2006 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据