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A bridging domain and strain computation method for coupled atomistic–continuum modelling of solids
Author(s) -
Zhang Sulin,
Khare Roopam,
Lu Qiang,
Belytschko Ted
Publication year - 2006
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.1895
Subject(s) - lagrange multiplier , domain decomposition methods , peridynamics , compatibility (geochemistry) , computation , continuum mechanics , linear elasticity , displacement field , mathematics , physics , materials science , classical mechanics , algorithm , finite element method , mathematical optimization , thermodynamics , composite material
We present a multiscale method that couples atomistic models with continuum mechanics. The method is based on an overlapping domain‐decomposition scheme. Constraints are imposed by a Lagrange multiplier method to enforce displacement compatibility in the overlapping subdomain in which atomistic and continuum representations overlap. An efficient version of the method is developed for cases where the continuum can be modelled as a linear elastic material. An iterative scheme is utilized to optimize the coupled configuration. Conditions for the regularity of the constrained matrices are determined. A method for computing strain in atomistic models and handshake domains is formulated based on a moving least‐square approximation which includes both extensional and angle‐bending terms. It is shown that this method exactly computes the linear strain field. Applications to the fracture of defected single‐layer atomic sheets and nanotubes are given. Copyright © 2006 John Wiley & Sons, Ltd.