单晶硅纳米薄膜面向导热MD研究的探讨

本文分析了经典分子动力学(Molecular Dynamics)技术在模拟厚度在纳米量级的单晶硅薄膜平行于薄膜平面方向的热导率时出现的用难,指出精确计算薄膜表面附近处的原子运动状态对于单晶硅纳米薄膜面向热导率的分子动力学模拟具有重要意义,并在此基础上提出采用基于分子动力学和预处理共轭梯度法(Preconditioned conjugate Gradients)的Ab Initio方案模拟面向热导率。

DISCUSSION ON MOLECULAR DYNAMICAL SIMULATION OF THERMAL CONDUCTIVITY ALONG THE FILM PLANE IN NANOMETER SINGLE-CRYSTAL SILICON FILMS

The difficulty in molecular dynamical simulation of thermal conductivity along the film plane in single-crystal silicon films with thickness in nanometer scale is investigated. It is found that precise prediction of dynamical evolvement process of atoms nearby the film surface is significant to simulation on thermal conductivity of such films in the film plane direction via molecular dynamical technique. Therefore, a new scheme for thermal conductivity simulation of nanometer single crystal silicon films is implement based on Ab Initio scheme which combined preconditioned conjugate gradients and classical molecular dynamics.