An analysis of node-based cluster summation rules in the quasicontinuum method

DOI10.1137/080743391MaRDI QIDQ3584636zbMATH OpenOpenAlexFDO

Authors C. Ortner, Mitchell Luskin

Publication date 30 August 2010

Published in SIAM Journal on Numerical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0811.4214

zbMATH Keywords

atomistic-to-continuum couplingcluster summation rulecoarse-grainingquasicontinuum method

Mathematics Subject Classification ID

Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Statistical mechanics of crystals (82D25)

Abstract: We investigate two examples of node-based cluster summation rules that have been proposed for the quasicontinuum method: a force-based approach (Knap & Ortiz, J. Mech. Phys. Solids 49, 2001), and an energy-based approach which is a generalization of the non-local quasicontinuum method (Eidel & Stukowski, J. Mech. Phys. Solids, to appear). We show that, even for the case of nearest neighbour interaction in a one-dimensional periodic chain, both of these approaches create large errors when used with graded and, more generally, non-smooth meshes. These errors cannot be removed by increasing the cluster size. We offer some suggestions how the accuracy of (cluster) summation rules may be improved.

Recommendations

• Central summation in the quasicontinuum method
• An analysis of the quasicontinuum method
• A variational formulation of the quasicontinuum method based on energy sampling in clusters
• A quadrature-rule type approximation to the quasi-continuum method
• Analysis of a quasicontinuum method in one dimension

Cited in

(24)

• Challenges in atomistic-to-continuum coupling
• Multiresolution molecular mechanics: a unified and consistent framework for general finite element shape functions
• Finite element analysis of Cauchy-Born approximations to atomistic models
• Generalized quasicontinuum modeling of metallic lattices with geometrical and material nonlinearity and variability
• Comparative study of multiscale computational strategies for materials with discrete microstructures
• A goal-oriented adaptive procedure for the quasi-continuum method with cluster approximation
• An efficient three-dimensional adaptive quasicontinuum method using variable-node elements
• Multiresolution molecular mechanics: statics
• A priori error estimates for energy-based quasicontinuum approximations of a periodic chain
• A quasicontinuum methodology for multiscale analyses of discrete microstructural models
• A computational and theoretical investigation of the accuracy of quasicontinuum methods
• A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D
• A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
• A field theoretical approach to the quasi-continuum method
• A homogenization analysis of the field theoretic approach to the quasi-continuum method
• Multiresolution molecular mechanics: convergence and error structure analysis
• An atomistic/continuum coupling method using enriched bases
• An analysis of the quasicontinuum method
• Accuracy of quasicontinuum approximations near instabilities
• A refinement indicator for adaptive quasicontinuum approaches for structural lattices
• Atom collocation method
• A variational formulation of the quasicontinuum method based on energy sampling in clusters
• Central summation in the quasicontinuum method
• Stability, instability, and error of the force-based quasicontinuum approximation

This page was built for publication: An analysis of node-based cluster summation rules in the quasicontinuum method

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3584636)