Density-functional-theory-based local quasicontinuum methods: Prediction of dislocation nucleation

Matt Fago, Robin L. Hayes, Emily A. Carter, Michael Ortiz

Research output: Contribution to journalArticlepeer-review

70 Scopus citations


We introduce the density functional theory (DFT) local quasicontinuum method: a first principles multiscale material model that embeds DFT unit cells at the subgrid level of a finite element computation. The method can predict the onset of dislocation nucleation in both single crystals and those with inclusions, although extension to lattice defects awaits new methods. We show that the use of DFT versus embedded-atom method empirical potentials results in different predictions of dislocation nucleation in nanoindented face-centered-cubic aluminum.

Original languageEnglish (US)
Article number100102
Pages (from-to)100102-1-100102-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number10
StatePublished - Sep 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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