TY - JOUR
T1 - Dislocation structure, phase stability, and yield stress behavior of L12 Intermetallics
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.
PY - 2005/3
Y1 - 2005/3
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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U2 - 10.1007/s11661-005-0170-8
DO - 10.1007/s11661-005-0170-8
M3 - Article
AN - SCOPUS:16244387204
VL - 36
SP - 559
EP - 566
JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
JF - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
SN - 1073-5623
IS - 3
ER -