Formulation and optimization of the energy-based blended quasicontinuum method

TL;DR

This paper develops an energy-based atomistic-to-continuum coupling method that blends the quasicontinuum approach, optimizing parameters for accurate simulation of crystal defects, validated through theoretical analysis and numerical tests.

Contribution

It introduces an energy-based blending scheme for atomistic-to-continuum coupling, with optimal parameter selection based on theoretical insights for defect simulations.

Findings

Optimal blending parameters improve accuracy in defect simulations

Theoretical predictions match numerical results

Method effectively models microcracks and di-vacancies

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.