Formulation and optimization of the energy-based blended quasicontinuum method

M. Luskin; C. Ortner; B. Van Koten

doi:10.1016/j.cma.2012.09.007

Formulation and optimization of the energy-based blended quasicontinuum method

M. Luskin, C. Ortner, B. Van Koten

Mathematics

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

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 Van Koten and Luskin [32] and Ortner and Van Koten [24] 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.

Original language	English (US)
Pages (from-to)	160-168
Number of pages	9
Journal	Computer Methods in Applied Mechanics and Engineering
Volume	253
DOIs	https://doi.org/10.1016/j.cma.2012.09.007
State	Published - Jan 1 2013

Keywords

Atomistic models
Atomistic-to-continuum coupling
Coarse graining
Quasicontinuum method

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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 Van Koten and Luskin [32] and Ortner and Van Koten [24] 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.",

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AB - 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 Van Koten and Luskin [32] and Ortner and Van Koten [24] 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.

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KW - Quasicontinuum method

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