Accurate and Efficient Atomistic-to-Continuum Coupling Methods
Abstract
Atomistic-to-continuum coupling methods are a class of computational multiscale schemes that combine the accuracy of atomistic models of crystal defects with the efficiency of continuum elasticity. They are increasingly being utilized in materials science to study the fundamental mechanisms of material failure such as crack propagation and plasticity where crystal defects are coupled to other effects through long-range elastic fields. In the construction of atomistic-to-continuum coupling methods, various approximation errors are committed. In this project, a rigorous numerical analysis approach that classifies and quantifies these various errors has been given that has enabled the optimization of the atomistic core size, blending, continuum mesh, and far field approximation for accuracy and computational cost. These results have given confidence in the simulation results, as well as enabled the optimization of the numerical methods for accuracy and computational cost. An analysis and corroborating benchmark computational experiments have been given for blended energy-based and force-based a/c methods that show that these methods are the most efficient and accurate a/c methods for the computation of the deformation of crystals with defects.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 26, 2015
- Accession Number
- AD1001336
Entities
People
- Mitchell Luskin
Organizations
- Regents of the University of Minnesota