有限元和分子动力学结合的纳米梁研究方法

A Combined Molecular Dynamics and Finite Element Method for Investigating Mechanics Behavior of Nano-beams

给出了一种新的有限元与分子动力学相结合的纳米梁的模拟方法.其基本思想是在分子动力学初始化的基础上进行有限元分析,在有限元分析结果的基础上通过分子动力学松弛模拟,这样既保证了计算结果的精度又使计算速度得到大幅度提高,克服了传统分子动力学效率低的缺点.通过纳米梁性能的研究实例详述了结合过程.

A novel method that combined molecular dynamics and finite element analysis was suggested to investigate the mechanics behavior of nano-beams. This method took the advantages of the efficiency of continuum mechanics method and the accuracy of atomistic simulation method. In this combined method, the initial atomistic model was transformed to continuum model, and an approximate solution was first obtained with finite element method. The deformed continuum model was transformed back to form a new atomistic model, and molecular dynamics simulation was performed to quickly reach the final stable equilibrium state. An example for tension and bending was presented to demonstrate the validation and efficiency of the present method.