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research article

A concurrent atomistic and continuum coupling method with applications to thermo-mechanical problems

Ramisetti, S. B.  
•
Anciaux, G.  
•
Molinari, J. F.  
2014
International Journal For Numerical Methods In Engineering

We present a novel method to couple molecular dynamics with finite elements at finite temperatures using spatial filters. The mismatch in the dispersion relations between continuum and atomistic models leads, at finite temperature, to unwanted mesh vibrations, which are illustrated using a standard least square coupling formulation. We propose the use of spatial filters with the least square minimization to selectively damp the unwanted mesh vibrations. Then, we extend the idea of selective damping of wavelength modes to couple atomistic and continuum models at finite temperatures. The restitution force from the generalized Langevin equation is modified to perform a two-way thermal coupling between the two models. Three different numerical examples are shown to validate the proposed coupling formulation in two-dimensional space. Finally, the method is applied to a high-speed impact simulation. Copyright (c) 2013 John Wiley & Sons, Ltd.

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Type
research article
DOI
10.1002/nme.4606
Web of Science ID

WOS:000330186100001

Author(s)
Ramisetti, S. B.  
Anciaux, G.  
Molinari, J. F.  
Date Issued

2014

Publisher

Wiley-Blackwell

Published in
International Journal For Numerical Methods In Engineering
Volume

97

Issue

10

Start page

707

End page

738

Subjects

spatial filters

•

multiscale methods

•

molecular dynamics

•

heat conduction

•

generalized Langevin equation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMS  
Available on Infoscience
March 3, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/101288
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