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A concurrent multiscale method based on the meshfree method and molecular dynamics analysis

Gu, YuanTong & Zhang, L.C. (2006) A concurrent multiscale method based on the meshfree method and molecular dynamics analysis. Multiscale Modeling & Simulation, 5(4), pp. 1128-1155.

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Abstract

This paper presents a concurrent simulation technique for analysing the deformation of systems that need the integration of material properties from nanoscopic to macroscopic dimensional scales. In the continuum sub-domain, a weak-form meshfree based method using the radial basis function interpolation was employed, but in the atomic sub-domain, molecular dynamics analysis was used. The transition from the atomic to continuum domains was realized by transition particles which are independent of either the nodes in the continuum sub-domain or the atoms in the atomic sub-domain. A simple penalty method was used to ensure the compatibility of displacements and their gradients in the transition. A virtual cell algorithm was developed using a local quasi-continuum approach to obtain the equivalent continuum strain energy density based on the atomic potentials and Cauchy-Born rule. Numerical examples showed that the present method is very accurate and stable, and has a promising potential to a wide class of multiscale systems.

Impact and interest:

15 citations in Scopus
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8 citations in Web of Science®

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414 since deposited on 10 Dec 2007
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ID Code: 11150
Item Type: Journal Article
Keywords: Multiscale analysis, Meshfree method, Molecular dynamics, Coupling, Continuum, Atomic
DOI: 10.1137/060654232
ISSN: 1540-3467
Subjects: Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanotechnology not elsewhere classified (100799)
Divisions: Past > QUT Faculties & Divisions > Faculty of Built Environment and Engineering
Copyright Owner: Copyright 2006 Society for Industrial and Applied Mathematics
Copyright Statement: Reproduced in accordance with the copyright policy of the publisher.
Deposited On: 10 Dec 2007
Last Modified: 29 Feb 2012 23:52

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