From electrons to finite elements: A concurrent multiscale approach for metals

Gang Lu, E. B. Tadmor, Efthimios Kaxiras

Research output: Contribution to journalArticlepeer-review

108 Scopus citations

Abstract

We present a multiscale modeling approach that concurrently couples quantum-mechanical, classical atomistic, and continuum mechanical simulations in a unified fashion for metals. This approach is particularly 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.

Original languageEnglish (US)
Article number024108
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number2
DOIs
StatePublished - 2006
Externally publishedYes

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