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Concurrent multiscale modeling of amorphous materials in 3D
Author(s) -
Su Z. C.,
Tan V. B. C.,
Tay T. E.
Publication year - 2012
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.4369
Subject(s) - amorphous solid , deformation (meteorology) , stiffness , nanoindentation , materials science , coupling (piping) , multiscale modeling , molecular dynamics , stiffness matrix , atom (system on chip) , discretization , micromechanics , classical mechanics , physics , composite material , mathematics , crystallography , computer science , computational chemistry , mathematical analysis , chemistry , quantum mechanics , composite number , embedded system
SUMMARY A general three‐dimensional concurrent multiscale modeling approach is developed for amorphous materials. The material is first constructed as a tessellation of hexahedral amorphous cells. For regions of linear deformation, the number of degrees of freedom is reduced by computing the displacements of the vertices of the amorphous cells only instead of the atoms within. This is achieved by determining, a priori , the atom displacements within such pseudoamorphous cells associated with orthogonal deformation modes of the cell. Actual atom displacements are calculated using traditional molecular mechanics for regions of nonlinear deformation. Computational implementation of the coupling between pseudoamorphous cells and molecular mechanics regions and stiffness matrix formulation are elucidated. Multiscale simulations of nanoindentation on polymer and crystalline substrates show good agreement with pure molecular mechanics simulations. Copyright © 2012 John Wiley & Sons, Ltd.