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Quasicontinuum Method
Coupled molecular statics and finite element simulation of deformation in crystalline solids
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Abstract
The Quasicontinuum (QC) code is an implementation of the QC method for simple lattice crystals at zero temperature. The NanoHUB implementation includes several EAM potentials for fcc metals and three example simulations: – the shearing of a bi-crystal – indentation by a square punch into a single crystal – the collision of two nano-asperities on the surfaces of two crystals.
These examples can be run as-is, modified to explore the effects of various parameters, or used as a starting point for other simulations.
The QC code also has the following features:
Macro programming language that allows the user to custom design a simulation algorithm
Automatic mesh generation
Adaptive meshing
Conjugate Gradient (CG) and Newton-Raphson (NR) solvers
Plot generation in a format that can be read by Tecplot or VisIt
All of these features are fully functional in the NanoHUB implementation.
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The QC program includes code from the following open-source packages:
- ParaDyn (DYNAMO), Molecular Dynamics program written by Stephen Foiles and Murray Daw at Sandia National Laboratories.
- CONTRI, Constrained Delaunay triangulation routine written by Scott Sloan at the University of Newcastle.
- FEAP, Finite Element Analysis Program which appears in the back of the book \"The Finite Element Method\" by O.C. Zienkiewicz.
Credits
The QC code was written primarily by:
Ron Miller, Carleton University
David Rodney, Institut National Polytechnique de Grenoble
Vijay Shenoy, Indian Institute of Science, Bangalore
Ellad Tadmor, University of Minnesota.
QC v1.4 was adapted for nanoHUB by Ron Miller.
References
\"An adaptive finite element approach to atomic-scale mechanics — the quasicontinuum method,\" V. B. Shenoy, R. Miller, E. B. Tadmor, D. Rodney, R. Phillips and M. Ortiz, Journal of the Mechanics and Physics of Solids, 47, 611–642 (1999).
\"Quasicontinuum models of interfacial structure and deformation,\" V. B. Shenoy, R. Miller, E. B. Tadmor, R. Phillips and M. Ortiz, Physical Review Letters, 80, 742–745 (1998).
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