Prediction of dislocation cores in aluminum from density functional theory

C. Woodward, D. R. Trinkle, L. G. Hector, D. L. Olmsted

Research output: Contribution to journalArticlepeer-review


The strain field of isolated screw and edge dislocation cores in aluminum are calculated using density-functional theory and a flexible boundary condition method. Nye tensor density contours and differential displacement fields are used to accurately bound Shockley partial separation distances. Our results of 5-7.5 (screw) and 7.0-9.5 (edge) eliminate uncertainties resulting from the wide range of previous results based on Peierls-Nabarro and atomistic methods. Favorable agreement of the predicted cores with limited experimental measurements demonstrates the need for quantum mechanical treatment of dislocation cores.

Original languageEnglish (US)
Article number045507
JournalPhysical review letters
Issue number4
StatePublished - Jan 31 2008

ASJC Scopus subject areas

  • General Physics and Astronomy


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