Prediction of Dislocation Cores in Aluminum from Density Functional Theory
Abstract
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 A (screw) and 7.0-9.5 A (edge) eliminate uncertainties resulting from the wide range of previous results based on Peierls-Nabarro...
Paper Details
Title
Prediction of Dislocation Cores in Aluminum from Density Functional Theory
Published Date
Jan 31, 2008
Journal
Volume
100
Issue
4
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