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

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 angstrom(screw) and 7.0-9.5 angstrom(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.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 2009
Accession Number
ADA503601

Entities

People

  • Christopher F. Woodward
  • D. L. Olmsted
  • D. R. Trinkle
  • L. G. Hector Jr.

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Agreements
  • Air Force
  • Air Force Facilities
  • Air Force Research Laboratories
  • Aluminum
  • Boundaries
  • Computational Science
  • Crystal Structure
  • Density Functional Theory
  • Dislocations
  • Displacement
  • First Principles Calculations
  • Materials
  • Materials Science
  • Measurement
  • Metals
  • United States

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Structural Dynamics.

Technology Areas

  • Quantum Computing