Construction and Sharp Consistency Estimates for Atomistic/Continuum Coupling Methods with General Interfaces: A Two-Dimensional Model Problem

We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For many-body nearest-neighbor interactions on the two-dimensional triangular lattice, we show that patch test consistent a/c methods can be constructed for arbitrary interface geometries. Moreover, we prove that all methods within this class are first-order consistent at the atomistic/continuum interface and second-order consistent in the interior of the continuum region.

[1]  M. Ortiz,et al.  An adaptive finite element approach to atomic-scale mechanics—the quasicontinuum method , 1997, cond-mat/9710027.

[2]  Mitchell Luskin,et al.  An Optimal Order Error Analysis of the One-Dimensional Quasicontinuum Approximation , 2009, SIAM J. Numer. Anal..

[3]  Ellad B. Tadmor,et al.  A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods , 2009 .

[4]  Christoph Ortner A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D , 2011, Math. Comput..

[5]  Weinan E,et al.  Cauchy–Born Rule and the Stability of Crystalline Solids: Static Problems , 2007 .

[6]  Konrad Polthier,et al.  Identifying Vector Field Singularities Using a Discrete Hodge Decomposition , 2002, VisMath.

[7]  M. Ortiz,et al.  Quasicontinuum analysis of defects in solids , 1996 .

[8]  Christoph Ortner,et al.  THE ROLE OF THE PATCH TEST IN 2D ATOMISTIC-TO-CONTINUUM COUPLING METHODS ∗ , 2011, 1101.5256.

[9]  Tomotsugu Shimokawa,et al.  Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region , 2004 .

[10]  Alexander V. Shapeev Consistent Energy-Based Atomistic/Continuum Coupling for Two-Body Potentials in Three Dimensions , 2012, SIAM J. Sci. Comput..

[11]  Christoph Ortner,et al.  Accuracy of quasicontinuum approximations near instabilities , 2009, 0905.2914.

[12]  D. Arnold,et al.  A uniformly accurate finite element method for the Reissner-Mindlin plate , 1989 .

[13]  Alexander V. Shapeev,et al.  Consistent Energy-Based Atomistic/Continuum Coupling for Two-Body Potentials in One and Two Dimensions , 2010, Multiscale Model. Simul..

[14]  Alexander V. Shapeev,et al.  Analysis of an Energy-based Atomistic/Continuum Coupling Approximation of a Vacancy in the 2D Triangular Lattice , 2011 .

[15]  Pingbing Ming,et al.  Analysis of a One-Dimensional Nonlocal Quasi-Continuum Method , 2009, Multiscale Model. Simul..

[16]  E Weinan,et al.  Uniform Accuracy of the Quasicontinuum Method , 2006, MRS Online Proceedings Library.