Dislocation structure, phase stability, and yield stress behavior of L12 Intermetallics: Ir3X (X = Ti, Zr, Hf, V, Nb, Ta)

O. Y. Kontsevoi, Y. N. Gornostyrev, A. F. Maksyutov, K. Y. Khromov, A. J. Freeman

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Abstract

The structure and mobility of superdislocations in Ir3X (X = Ti, Zr, Hf, V, Nb, Ta) with L12 structure were investigated in the framework of the modified Peierls-Nabarro (PN) model with first-principles generalized stacking fault energetics calculated using the all-electron full-potential linearized augmented plane wave method (FLAPW). Superlattice intrinsic stacking fault (SISF)-bound superdislocations (Kear splitting scheme) are strongly preferred energetically in Ir3V, Ir3Nb, and Ir3Ta, whereas antiphase boundary (APB)-bound superdislocations (Shockley splitting scheme) are predicted in Ir3Ti, Ir3Zr, and Ir3Hf. Because APB-bound superdislocations are considered responsible for the yield stress anomaly, our results predict that positive yield stress temperature dependence could only be expected in Ir3Ti, Ir3Zr, and Ir3Hf, and a negative one in Ir3V, Ir3Nb, and Ir3Ta. The connection of the mechanical behavior of the Ir3X alloys with the L12 → D019 structural instability is established and the electronic origins of this instability are analyzed.

Original languageEnglish
Pages (from-to)559-566
Number of pages8
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume36
Issue number3
DOIs
Publication statusPublished - Mar 2005

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ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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