Formulation and optimization of the energy-based blended quasicontinuum method

2011/12/11 by Mitchell Luskin, Christoph Ortner, Luskin, M. +3
Engineering · Materials Science · #65N12 #65N15 #70C20 #FOS: Mathematics #Fusion materials and technologies #Metal Forming Simulation Techniques #Microstructure and mechanical properties #Numerical Analysis (math.NA)

paper · doi:10.48550/arxiv.1112.2377

openalex publication_date 2011/12/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

Citations

• Analysis of an Energy-based Atomistic/Continuum Coupling Approximation of a Vacancy in the 2D Triangular Lattice

Related

• Analysis of Energy-Based Blended Quasicontinuum Approximations
• A General Framework of Linear Elasticity Enhanced Multiscale Coupling Methods for Crystalline Defects
• Analysis of Blended Atomistic/Continuum Hybrid Methods
• Force-Based Atomistic/Continuum Blending for Multilattices
• An Adaptive Finite Element Approach to Atomic-Scale Mechanics - The Quasicontinuum Method