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research article

Analysis of the flexible boundary condition method

Gupta, Ankit
•
Curtin, W. A.  
December 1, 2021
Modelling And Simulation In Materials Science And Engineering

The flexible boundary condition method (FBCM) is a well-established method for the efficient study of complex non-linear atomistic defects while avoiding finite-size effects. The method uses lattice Green's functions (LGFs) to effectively embed an atomistic domain in an infinite elastic material. Here, the FBCM is analyzed carefully and it is shown that, even in elastic linear systems where the true solution is unique, the solution of a posed problem depends on (i) the initial configuration at the start of the iterative solution process and (ii) the transition from the LGF to the continuum Green's function that is necessary because computation and storage of the infinite-domain LGF is not possible. The largest errors arise outside the atomistic domain, having implications for the application of the FBCM within multiscale models. These results show limitations in the accuracy of the FBCM that have not been previously recognized.

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Type
research article
DOI
10.1088/1361-651X/ac25d3
Web of Science ID

WOS:000702042900001

Author(s)
Gupta, Ankit
Curtin, W. A.  
Date Issued

2021-12-01

Publisher

IOP PUBLISHING LTD

Published in
Modelling And Simulation In Materials Science And Engineering
Volume

29

Issue

8

Article Number

085002

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Materials Science

•

Physics

•

multiscale method

•

lattice green's function

•

flexible boundary condition method

•

coupled atomistics

•

dislocation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LAMMM  
Available on Infoscience
October 9, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/181934
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