Formulation and optimization of the energy-based blended quasicontinuum method

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.

References in corpus (6)

• Consistent Energy-Based Atomistic/Continuum Coupling for Two-Body Potentials in One and Two Dimensions
• Consistent Energy-based Atomistic/Continuum Coupling for Two-body Potentials in Three Dimensions
• Goal-Oriented Adaptive Mesh Refinement for the Quasicontinuum Approximation of a Frenkel-Kontorova Model
• Analysis of an Energy-based Atomistic/Continuum Coupling Approximation of a Vacancy in the 2D Triangular Lattice
• Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces: a 2D model problem
• Symmetries of 2-lattices and second order accuracy of the Cauchy--Born Model