Formulation and optimization of the energy-based blended quasicontinuum method
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Publication:465786
DOI10.1016/J.CMA.2012.09.007zbMATH Open1297.74123arXiv1112.2377OpenAlexW2962942108MaRDI QIDQ465786FDOQ465786
Authors: C. Ortner, Mitchell Luskin, B. Van Koten 
Publication date: 24 October 2014
Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)
Abstract: We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal choices of approximation parameters (blending function and finite element grid) for microcrack and di-vacancy test problems and confirm our analytical predictions in numerical tests.
Full work available at URL: https://arxiv.org/abs/1112.2377
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Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Finite element methods applied to problems in solid mechanics (74S05) Crystalline structure (74E15)
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Cited In (27)
- A refinement indicator for adaptive quasicontinuum approaches for structural lattices
- Adaptive QM/MM coupling for crystalline defects
- Development of an Optimization-Based Atomistic-to-Continuum Coupling Method
- Atomistic/continuum blending with ghost force correction
- Force-based atomistic/continuum blending for multilattices
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- Energy-based atomistic-to-continuum coupling without ghost forces
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