Prediction of Dislocation Cores in Aluminum from Density Functional Theory (Postprint)
AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE
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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 angstromscrew and 7.0-9.5 angstromedge 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.
- Inorganic Chemistry
- Physical Chemistry