A posteriori error estimate and adaptive mesh refinement algorithm for atomistic/continuum coupling with finite range interactions in two dimensions

DOI10.4208/CICP.OA-2018-0169MaRDI QIDQ5162000zbMATH OpenOpenAlexFDO

Authors Mingjie Liao, Ping Lin, Lei Zhang

Publication date 1 November 2021

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1806.11106

zbMATH Keywords

a posteriori error estimateatomistic modelscoarse grainingatomistic-to-continuum couplingquasicontinuum method

Mathematics Subject Classification ID

Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Statistical mechanics of crystals (82D25) Statics (70C20)

Abstract: In this paper, we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum (a/c) coupling with finite range interactions in two dimensions. We have systematically derived a new explicitly computable stress tensor formula for finite range interactions. In particular, we use the geometric reconstruction based consistent atomistic/continuum (GRAC) coupling scheme, which is optimal if the continuum model is discretized by $P^1$ finite elements. The numerical results of the adaptive mesh refinement algorithm is consistent with the optimal a priori error estimates.

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Cited in

(9)

• A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
• Analysis of the residual-type and the gradient recovery-type a posteriori error estimators for a consistent atomistic-to-continuum coupling method in one-dimension
• Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements
• Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
• Posteriori error estimate for energy-based atomistic/continuum method for multi-body interaction systems
• A posteriori error control for three typical force-based atomistic-to-continuum coupling methods for an atomistic chain
• Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects
• Efficient Flexible Boundary Conditions for Long Dislocations
• A posteriori error estimates for adaptive QM/MM coupling methods

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