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International Journal for Multiscale Computational Engineering

Impact factor: 1.103

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v5.i5.30
pages 387-406

A Force-Based Blending Model forAtomistic-to-Continuum Coupling

Santiago Badia
Sandia National Laboratories
Pavel Bochev
Sandia National Laboratories
Richard Lehoucq
Sandia National Labs
Michael Parks
Applied Mathematics and Applications, Sandia National Laboratories, Albuquerque, New Mexico 87185-1320, USA
Jacob Fish
Department of Civil Engineering and Engineering Mechanics, Columbia University in the City of New York, New York, USA
Mohan A. Nuggehally
Scientific Computation Research Center, Rensselaer Polytechnic Institute, 110 8th St., Troy, NY 12180, USA
Max Gunzburger
Department of Scientific Computing, Florida State University, Tallahassee, Florida 32306-4120

ABSTRACT

A method for coupling atomistic and continuum models across a subdomain, or bridge region, is presented. Coupling is effected through a force-based blending model. The method properly accounts for the the atomistic and continuum contributions to the force balance at points in the bridge region. Simple patch tests and computational experiments are used to study the method and its properties in one dimension. A discussion of implementation issues in higher dimensions is provided.