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Analysis of a force-based quasicontinuum approximation

Published online by Cambridge University Press:  12 January 2008

Matthew Dobson  and
Mitchell Luskin
Matthew Dobson
Affiliation:
School of Mathematics, University of Minnesota, 206 Church Street SE, Minneapolis, MN 55455, USA. [email protected]; [email protected]
Mitchell Luskin
Affiliation:
School of Mathematics, University of Minnesota, 206 Church Street SE, Minneapolis, MN 55455, USA. [email protected]; [email protected]
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Abstract

We analyze a force-based quasicontinuum approximation to a one-dimensional system of atoms that interact by a classical atomistic potential. This force-based quasicontinuum approximation can be derived as the modification of an energy-based quasicontinuum approximation by the addition of nonconservative forces to correct nonphysical “ghost” forces that occur in the atomistic to continuum interface during constant strain. The algorithmic simplicity and consistency with the purely atomistic model at constant strain has made the force-based quasicontinuum approximation popular for large-scale quasicontinuum computations. We prove that the force-based quasicontinuum equations have a unique solution when the magnitude of the external forces satisfy explicit bounds. For Lennard-Jones next-nearest-neighbor interactions, we show that unique solutions exist for external forces that extend the system nearly to its tensile limit. We give an analysis of the convergence of the ghost force iteration method to solve the equilibrium equations for the force-based quasicontinuum approximation. We show that the ghost force iteration is a contraction and give an analysis for its convergence rate.

Keywords

Quasicontinuumghost forceatomistic to continuum.
Type
Research Article
Information
ESAIM: Mathematical Modelling and Numerical Analysis , Volume 42 , Issue 1 , January 2008 , pp. 113 - 139
Copyright
© EDP Sciences, SMAI, 2008

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