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research article

Efficient atomistic/continuum coupling using lattice Green's functions

Gupta, Ankit
•
Curtin, W. A.  
July 1, 2024
Mechanics of Materials

A/C coupling involves two boundaries: (a) an inner boundary that connects the atomistic and continuum domain and (b) an outer boundary where displacement or force boundary conditions are applied. Here, the lattice Green's function (LGF)–based flexible boundary condition method is combined with the LGF-based discrete boundary element method to satisfy coupling and boundary conditions at the inner and outer boundaries, respectively, of 3D domains. The coupling algorithms for Dirichlet boundary conditions are presented, with other cases being similar. The LGF is further replaced by a more efficient coarsened LGF method that coarsens the atomistic degrees of freedom at the outer boundary. The scaling of memory and computation versus 3D size and degree of coarsening are discussed. The method and its accuracy are demonstrated using a large 2D problem involving applied forces inside the atomistic domain.

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Type
research article
DOI
10.1016/j.mechmat.2024.105006
Scopus ID

2-s2.0-85190542008

Author(s)
Gupta, Ankit

École Polytechnique Fédérale de Lausanne

Curtin, W. A.  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-07-01

Published in
Mechanics of Materials
Volume

194

Article Number

105006

Subjects

Atomistic/continuum coupling

•

Boundary element method

•

Coarse-graining

•

Flexible boundary condition method

•

Lattice Green's function

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
PH-STI  
FunderFunding(s)Grant NumberGrant URL

National Centre of Competence in Research

NCCR MARVEL

EPFL

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Available on Infoscience
January 16, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/242946
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