A Posteriori Error Estimate and Adaptive Mesh Refinement Algorithm for Atomistic/Continuum Coupling with Finite Range Interactions in Two Dimensions

DOI10.4208/CICP.OA-2018-0169zbMATH Open1473.65267arXiv1806.11106OpenAlexW2991223016MaRDI QIDQ5162000FDOQ5162000

Lei Zhang, Mingjie Liao, Ping Lin

Publication date: 1 November 2021

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

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.

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)

Cites Work

• Cauchy-Born rule and the stability of crystalline solids: Static problems
• A Convergent Adaptive Algorithm for Poisson’s Equation
• Justification of the Cauchy-Born approximation of elastodynamics
• The role of the patch test in 2D atomistic-to-continuum coupling methods
• Consistent energy-based atomistic/continuum coupling for two-body potentials in one and two dimensions
• Modeling Materials
• Analysis of blended atomistic/continuum hybrid methods
• Analysis of boundary conditions for crystal defect atomistic simulations
• Formulation and optimization of the energy-based blended quasicontinuum method
• Convergence of a Force-Based Hybrid Method in Three Dimensions
• (In-)stability and Stabilization of QNL-Type Atomistic-to-Continuum Coupling Methods
• Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
• Atomistic-to-continuum coupling
• An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
• Atomistic/continuum blending with ghost force correction
• Consistent energy-based atomistic/continuum coupling for two-body potentials in three dimensions
• Construction and Sharp Consistency Estimates for Atomistic/Continuum Coupling Methods with General Interfaces: A Two-Dimensional Model Problem
• QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing
• Error Estimation and Atomistic-Continuum Adaptivity for the Quasicontinuum Approximation of a Frenkel–Kontorova Model
• Analysis of a quasicontinuum method in one dimension
• Convergence Analysis of a Quasi‐Continuum Approximation for a Two‐Dimensional Material Without Defects
• Goal-oriented adaptive mesh refinement for the quasicontinuum approximation of a Frenkel-Kontorova model
• QM/MM methods for crystalline defects. I: Locality of the tight binding model
• A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D
• Estimating and localizing the algebraic and total numerical errors using flux reconstructions
• Energy-based atomistic-to-continuum coupling without ghost forces
• A Posteriori Error Estimation and Adaptive Algorithm for Atomistic/Continuum Coupling in Two Dimensions
• A posteriori error control for a quasi-continuum approximation of a periodic chain

Cited In (4)

• Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
• A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
• Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects
• Efficient Flexible Boundary Conditions for Long Dislocations

This page was built for publication: A Posteriori Error Estimate and Adaptive Mesh Refinement Algorithm for Atomistic/Continuum Coupling with Finite Range Interactions in Two Dimensions

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5162000)