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Dynamical Coupling Atomistic and Continuum Simulations

Published online by Cambridge University Press:  20 August 2015

Guowu Ren ,
Dier Zhang  and
Xin-Gao Gong
Guowu Ren*
Affiliation:
Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China
Dier Zhang*
Affiliation:
Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China
Xin-Gao Gong*
Affiliation:
Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China
*
Email:gwren@fudan.edu.cn
Email:dearzhang@fudan.edu.cn
Corresponding author.Email:xggong@fudan.edu.cn
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Abstract

We propose a new multiscale method that couples molecular 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.

Keywords

47.11.St02.70.-c46.40.FfMultiscale methodfinite elementphonon filter method

Information

Type
Research Article
Information
Communications in Computational Physics , Volume 10 , Issue 5 , November 2011 , pp. 1305 - 1314
Copyright
Copyright © Global Science Press Limited 2011

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