Volume 10, Issue 5
Dynamical Coupling Atomistic and Continuum Simulations

Guowu Ren, Dier Zhang & Xin-Gao Gong

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

Published online: 2011-10

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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.

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@Article{CiCP-10-1305, author = {Guowu Ren, Dier Zhang and Xin-Gao Gong}, title = {Dynamical Coupling Atomistic and Continuum Simulations}, journal = {Communications in Computational Physics}, year = {2011}, volume = {10}, number = {5}, pages = {1305--1314}, 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.231110.080211a}, url = {http://global-sci.org/intro/article_detail/cicp/7485.html} }
TY - JOUR T1 - Dynamical Coupling Atomistic and Continuum Simulations AU - Guowu Ren, Dier Zhang & Xin-Gao Gong JO - Communications in Computational Physics VL - 5 SP - 1305 EP - 1314 PY - 2011 DA - 2011/10 SN - 10 DO - http://dor.org/10.4208/cicp.231110.080211a UR - https://global-sci.org/intro/cicp/7485.html KW - AB -

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.

Guowu Ren, Dier Zhang & Xin-Gao Gong. (1970). Dynamical Coupling Atomistic and Continuum Simulations. Communications in Computational Physics. 10 (5). 1305-1314. doi:10.4208/cicp.231110.080211a
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