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International Journal for Multiscale Computational Engineering

Publicado 6 números por año

ISSN Imprimir: 1543-1649

ISSN En Línea: 1940-4352

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STRESS-BASED ATOMISTIC/CONTINUUM COUPLING: A NEW VARIANT OF THE QUASICONTINUUM APPROXIMATION

Volumen 10, Edición 1, 2012, pp. 51-64
DOI: 10.1615/IntJMultCompEng.2011002388
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SINOPSIS

The force-based quasicontinuum (QCF) approximation isthe principle that lies behind the most commonly usedatomistic/continuum hybrid models for crystalline solids. Recentanalyses have shown some potential pitfalls of the QCF method, particularly the lack of positive definiteness of the linearized QCF operator and the lack of uniform stability as the number ofatoms tends to infinity. We derive a weak variational representation of the QCF operator and identify the origin ofthese difficulties as the lack of an interface condition on thestresses. This leads us to propose an improved variant of the QCF method that can be understood as a coupling mechanism based onstresses rather than forces.

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