Iterative solution of the quasicontinuum equilibrium equations with continuation

DOI10.1007/S10915-008-9208-6MaRDI QIDQ618400zbMATH OpenOpenAlexFDO

Authors M. Dobson, Mitchell Luskin

Publication date 16 January 2011

Published in Journal of Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0812.4843

zbMATH Keywords

fracturecontinuationatomistic to continuumquasicontinuum

Mathematics Subject Classification ID

Numerical computation of solutions to systems of equations (65H10) Molecular, statistical, and kinetic theories in solid mechanics (74A25) Theories of fracture and damage (74A45)

Abstract: We give an analysis of a continuation algorithm for the numerical solution of the force-based quasicontinuum equations. The approximate solution of the force-based quasicontinuum equations is computed by an iterative method using an energy-based quasicontinuum approximation as the preconditioner. The analysis presented in this paper is used to determine an efficient strategy for the parameter step size and number of iterations at each parameter value to achieve a solution to a required tolerance. We present computational results for the deformation of a Lennard-Jones chain under tension to demonstrate the necessity of carefully applying continuation to ensure that the computed solution remains in the domain of convergence of the iterative method as the parameter is increased. These results exhibit fracture before the actual load limit if the parameter step size is too large.

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Cited in

(8)

• Linear stationary iterative methods for the force-based quasicontinuum approximation
• Quadrature-rule type approximations to the quasicontinuum method for long-range interatomic interactions
• Finite element analysis of Cauchy-Born approximations to atomistic models
• Stability, instability, and error of the force-based quasicontinuum approximation
• A computational and theoretical investigation of the accuracy of quasicontinuum methods
• Analysis of a force-based quasicontinuum approximation
• Generalized bridging domain method for coupling finite elements with discrete elements
• Iterative methods for the force-based quasicontinuum approximation: analysis of a 1D model problem

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