Electronic mechanism of impurity-dislocation interactions in intermetallics

NiAl

O. Yu Kontsevoi, Yu N. Gornostyrev, Arthur J Freeman, M. I. Katsnelson, A. V. Trefilov

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The nature of impurity-dislocation interactions is one of the key questions governing the strength and plasticity of solid-solution materials. To investigate the influence of impurities on the mechanical properties of intermetallic NiAl, the electronic structure and energy of NiAl with a 〈100〉{010} edge dislocation and transition-metal impurities was calculated using the real-space tight-binding linear muffin-tin orbital method. The localized electronic states, appearing in the core of the dislocation, are found to lead to strong impurity-dislocation interactions via two mechanisms: firstly, chemical locking, due to strong hybridization between impurity electronic states and dislocation localized states; secondly, electrostatic locking, due to long-range charge oscillations caused by the electron localization in the dislocation core. The results obtained explain qualitatively why the solid-solution hardening effect in NiAl correlates with the electronic structure of impurities rather than with size misfit, as expected according to traditional views.

Original languageEnglish
Pages (from-to)455-463
Number of pages9
JournalPhilosophical Magazine Letters
Volume81
Issue number7
DOIs
Publication statusPublished - Jul 2001

Fingerprint

Intermetallics
intermetallics
Impurities
impurities
electronics
Electronic states
interactions
locking
Electronic structure
Solid solutions
solid solutions
electronic structure
Edge dislocations
Tin
edge dislocations
plastic properties
hardening
Transition metals
Plasticity
Hardening

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Electronic mechanism of impurity-dislocation interactions in intermetallics : NiAl. / Kontsevoi, O. Yu; Gornostyrev, Yu N.; Freeman, Arthur J; Katsnelson, M. I.; Trefilov, A. V.

In: Philosophical Magazine Letters, Vol. 81, No. 7, 07.2001, p. 455-463.

Research output: Contribution to journalArticle

Kontsevoi, O. Yu ; Gornostyrev, Yu N. ; Freeman, Arthur J ; Katsnelson, M. I. ; Trefilov, A. V. / Electronic mechanism of impurity-dislocation interactions in intermetallics : NiAl. In: Philosophical Magazine Letters. 2001 ; Vol. 81, No. 7. pp. 455-463.
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