Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements

DOI10.1051/M2AN/2017013zbMATH Open1383.82062arXiv1607.05936OpenAlexW2963813991MaRDI QIDQ3133564FDOQ3133564

C. Ortner, Huan Wu, A. Dedner

Publication date: 2 February 2018

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Abstract: We formulate a patch test consistent atomistic-to-continuum coupling (a/c) scheme that employs a second-order (potentially higher-order) finite element method in the material bulk. We prove a sharp error estimate in the energy-norm, which demonstrates that this scheme is (quasi-)optimal amongst energy-based sharp-interface a/c schemes that employ the Cauchy--Born continuum model. Our analysis also shows that employing a higher-order continuum discretization does not yield qualitative improvements to the rate of convergence.

Full work available at URL: https://arxiv.org/abs/1607.05936

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zbMATH Keywords

error analysisatomistic 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) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Classical linear elasticity (74B05) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics (82B24) Statistical mechanics of solids (82D20) Crystalline structure (74E15) Statics (70C20)

Cited In (2)

• Analysis of boundary conditions for crystal defect atomistic simulations
• Blended Ghost Force Correction Method for 3D Crystalline Defects

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