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A priori error analysis of two force-based atomistic/continuum models of a periodic chain

Journal article published in 2011 by Charalambos Makridakis, Christoph Ortner, Endre Süli ORCID, E. Sueli
This paper is available in a repository.
This paper is available in a repository.

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Preprint: policy unknown
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Postprint: policy unknown
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Abstract

The force-based quasicontinuum (QCF) approximation is a non-conservative atomistic/continuum hybrid model for the simulation of defects in crystals. We present an a priori error analysis of the QCF method, applied to a one-dimensional periodic chain, that is valid for an arbitrary interaction range, large deformations, and takes coarse-graining into account. Our main tool in this analysis is a new concept of atomistic stress. Moreover, we formulate a new atomistic/continuum coupling mechanism based on coupling stresses instead of forces and extend the a priori analysis to this new method. We show that the new method has several theoretical advantages over the original QCF method. © 2011 Springer-Verlag.