Accession Number:

ADA503601

Title:

Prediction of Dislocation Cores in Aluminum from Density Functional Theory (Postprint)

Descriptive Note:

Journal article

Corporate Author:

AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE

Report Date:

2009-02-01

Pagination or Media Count:

6.0

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 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.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Mechanics
  • Thermodynamics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE