Dynamical Coupling Atomistic and Continuum Simulations  

作　　者：Guowu Ren Dier Zhang Xin-Gao Gong 

机构地区：[1]Key Laboratory for Computational Physical Sciences(MOE),Fudan University,Shanghai 200433,China

出　　处：《Communications in Computational Physics》2011年第10期1305-1314,共10页计算物理通讯（英文）

基　　金：supported by the National Science Foundation of China,the special funds for major state basic research,and Shanghai municipality and MOE.The computations were performed at Fudan Supercomputer Center.

摘　　要：We propose a newmultiscalemethod that couplesmolecular dynamics simulations(MD)at the atomic scale and finite element simulations(FE)at the continuum regime.By constructing the mass matrix and stiffness matrix dependent on coarsening of grids,we find a general form of the equations of motion for the atomic and continuum regions.In order to improve the simulation at finite temperatures,we propose a low-pass phonon filter near the interface between the atomic and continuum regions,which is transparent for low frequency phonons,but dampens the high frequency phonons.

关 键 词：Multiscale method finite element phonon filter method 

分 类 号：TG1[金属学及工艺—金属学]