Phys. Rev. B 70, 100102(R) (2004) [4 pages]

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

Abstract

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Matt Fago¹, Robin L. Hayes², Emily A. Carter², and Michael Ortiz¹
¹Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, California 91125, USA
²Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90025, USA

Received 2 June 2004; revised 30 June 2004; published 27 September 2004

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.

URL:

http://link.aps.org/doi/10.1103/PhysRevB.70.100102

DOI:

10.1103/PhysRevB.70.100102

PACS:

61.72.−y, 31.15.Ew, 02.70.−c, 46.15.−x

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Phys. Rev. B 70, 100102(R) (2004) [4 pages]

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