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

doi:10.1007/s11661-005-0170-8

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

Northwestern University

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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 language	English
Pages (from-to)	559-566
Number of pages	8
Journal	Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume	36
Issue number	3
DOIs	https://doi.org/10.1007/s11661-005-0170-8
Publication status	Published - Mar 2005

ASJC Scopus subject areas

Condensed Matter Physics
Mechanics of Materials
Metals and Alloys

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Dislocation structure, phase stability, and yield stress behavior of L1₂ Intermetallics : Ir₃X (X = Ti, Zr, Hf, V, Nb, Ta). / Kontsevoi, O. Y.; Gornostyrev, Y. N.; Maksyutov, A. F.; Khromov, K. Y.; Freeman, A. J.

In: Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, Vol. 36, No. 3, 03.2005, p. 559-566.

Research output: Contribution to journal › Article › peer-review

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

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.",

author = "Kontsevoi, {O. Y.} and Gornostyrev, {Y. N.} and Maksyutov, {A. F.} and Khromov, {K. Y.} and Freeman, {A. J.}",

note = "Funding Information: This work was supported by the AFOSR (under Grant No. FA9550-04-1-0013), computer time grants at NAVO, NCSA, and SDSC, and in part by the Russian Basic Research Foundation (Grant No. 03-02-16811-A).",

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T2 - Ir3X (X = Ti, Zr, Hf, V, Nb, Ta)

AU - Kontsevoi, O. Y.

AU - Gornostyrev, Y. N.

AU - Maksyutov, A. F.

AU - Khromov, K. Y.

AU - Freeman, A. J.

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PY - 2005/3

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N2 - 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.

AB - 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.

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