From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals

TL;DR

This paper introduces a multiscale modeling approach that integrates quantum, atomistic, and continuum simulations for metals, enabling detailed analysis of localized chemical effects on macroscopic properties.

Contribution

It presents a novel concurrent coupling method across multiple scales specifically tailored for metal systems, improving simulation efficiency and accuracy.

Findings

Successful simulation of an edge dislocation in aluminum

Demonstrated effects of hydrogen impurities on dislocation behavior

Enhanced understanding of chemical interactions at different scales

Abstract

We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical interactions in a small region can affect the macroscopic properties of a material. We discuss how the coupling across different scales can be accomplished efficiently, and we apply the method to multiscale simulations of an edge dislocation in aluminum in the absence and presence of H impurities.