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.
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.
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|Item Type:||Journal Article|
|Keywords:||Multiscale analysis, Meshfree method, Molecular dynamics, Coupling, Continuum, Atomic|
|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 13:52|
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