Formulation and optimization of the energy-based blended 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 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.
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Cited in
(27)- Generalized quasicontinuum modeling of metallic lattices with geometrical and material nonlinearity and variability
- Atomistic/continuum blending with ghost force correction
- Analysis of transition state theory rates upon spatial coarse-graining
- A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing
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