Commun. Comput. Phys., 10 (2011), pp. 1305-1314.


Dynamical Coupling Atomistic and Continuum Simulations

Guowu Ren 1, Dier Zhang 1, Xin-Gao Gong 1*

1 Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China.

Received 23 November 2010; Accepted (in revised version) 8 February 2011
Available online 2 August 2011
doi:10.4208/cicp.231110.080211a

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.


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PACS: 47.11.St, 02.70.-c, 46.40.Ff
Key words: Multiscale method, finite element, phonon filter method.

*Corresponding author.
Email: gwren@fudan.edu.cn (G. Ren), dearzhang@fudan.edu.cn (D. Zhang), xggong@fudan.edu.cn (X.-G. Gong)
 

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