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International Journal for Multiscale Computational Engineering
Facteur d'impact: 1.016 Facteur d'impact sur 5 ans: 1.194 SJR: 0.554 SNIP: 0.68 CiteScore™: 1.18

ISSN Imprimer: 1543-1649
ISSN En ligne: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v2.i3.40
19 pages

Composite Grid Atomistic Continuum Method: An Adaptive Approach to Bridge Continuum with Atomistic Analysis

D. K. Datta
Scientific Computation Research Center, RPI, Troy, NY 12180-3590
Catalin Picu
Department of Mechanical Engineering Rensselaer Polytechnic Institute Troy, NY, 12180, USA
Mark S. Shephard
Department of Mechanical and Aerospace Engineering, Rensselaer Polytechnic Institute Troy, NY, 12180, USA

RÉSUMÉ

The Composite Grid Atomistic Continuum Method, a method to couple continuum and atomistic models, is proposed in a three-dimensional setting. In this method, atomistic analysis is used only at places where it is needed in order to capture the intrinsically nonlinear/nonlocal behavior of the material at the atomic scale, while continuum analysis is used elsewhere for efficiency. The atomistic model is defined on a separate grid that overlaps the continuum in selected regions. The atomistic and the smallest scale continuum model are connected by appropriately defined operators. The continuum model provides boundary conditions to the discrete model while the atomistic model returns correcting eigenstrains. The adaptive selection of the spatial regions where the atomistic correction is needed is made based on error indicators developed to capture the nonlinearity and nonlocality modeling errors. The method is applied to represent dislocation nucleation from crack tips and nanoindentation in aluminum.


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