Generalized-stacking-fault energy surface and dislocation properties of aluminum

Gang Lu, Nicholas Kioussis, Vasily V. Bulatov, and Efthimios Kaxiras
Phys. Rev. B 62, 3099 – Published 1 August 2000
PDFExport Citation

Abstract

We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation properties of aluminum. The generalized-stacking-fault (GSF) energy surface entering the model is calculated by using first-principles density functional theory (DFT) and the embedded-atom method (EAM). Various core properties, including the core width, dissociation behavior, energetics, and Peierls stress for different dislocations have been investigated. The correlation between the core energetics and the Peierls stress with the dislocation character has been explored. Our results reveal a simple relationship between the Peierls stress and the ratio between the core width and the atomic spacing. The dependence of the core properties on the two methods for calculating the GSF energy (DFT vs EAM) has been examined. Although the EAM gives the general trend for various dislocation properties, it fails to predict the correct finer core structure, which in turn can affect the Peierls stress significantly (about one order of magnitude).

  • Received 26 January 2000

DOI:https://doi.org/10.1103/PhysRevB.62.3099

©2000 American Physical Society

Authors & Affiliations

Gang Lu and Nicholas Kioussis

  • Department of Physics, California State University Northridge, Northridge, California 91330-8268

Vasily V. Bulatov

  • Lawrence Livermore National Laboratory, Livermore, California 94550

Efthimios Kaxiras

  • Department of Physics, Harvard University, Cambridge, Massachusetts 02138

References (Subscription Required)

Click to Expand
Issue

Vol. 62, Iss. 5 — 1 August 2000

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×