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  • dislocation structure phase stability and yield stress behavior of l12 intermetallics ir3x x ti zr hf v nb ta
    Metallurgical and Materials Transactions A-physical Metallurgy and Materials Science, 2005
    Co-Authors: Oleg Y. Kontsevoi, A. F. Maksyutov, K. Yu. Khromov, Yu N Gornostyrev, Arthur J Freeman
    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.

  • superdislocation core structure in l12 ni3al ni3ge and fe3ge peierls nabarro analysis starting from ab initio gsf energetics calculations
    Acta Materialia, 2002
    Co-Authors: Oleg N. Mryasov, Yu N Gornostyrev, M. Van Schilfgaarde, Arthur J Freeman
    Abstract:

    Superdislocation core structures in L1 2 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls–Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe 3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe 3Ge which is found to be different in several aspects with those discussed so far in the literature.  2002 Acta Materialia Inc. Published by Elsevier Science Ltd.

  • Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge: Peierls–Nabarro analysis starting from ab-initio GSF energetics calculations
    Acta Materialia, 2002
    Co-Authors: Oleg N. Mryasov, Yu N Gornostyrev, M. Van Schilfgaarde, Arthur J Freeman
    Abstract:

    Superdislocation core structures in L1 2 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls–Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe 3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe 3Ge which is found to be different in several aspects with those discussed so far in the literature.  2002 Acta Materialia Inc. Published by Elsevier Science Ltd.

Yutaka Koizumi - One of the best experts on this subject based on the ideXlab platform.

L E Karkina - One of the best experts on this subject based on the ideXlab platform.

Yu N Gornostyrev - One of the best experts on this subject based on the ideXlab platform.

  • Dislocation structure, phase stability, and yield stress behavior of L1_2 intermetallics: Ir_3X (X = Ti, Zr, Hf, V, Nb, Ta)
    Metallurgical and Materials Transactions A, 2005
    Co-Authors: Oleg Y. Kontsevoi, A. F. Maksyutov, A J Freeman, Yu N Gornostyrev, K. Yu. Khromov
    Abstract:

    The structure and mobility of Superdislocations in Ir_3X (X = Ti, Zr, Hf, V, Nb, Ta) with L1_2 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 Ir_3V, Ir_3Nb, and Ir_3Ta, whereas antiphase boundary (APB)-bound Superdislocations (Shockley splitting scheme) are predicted in Ir_3Ti, Ir_3Zr, and Ir_3Hf. 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 Ir_3Ti, Ir_3Zr, and Ir_3Hf, and a negative one in Ir_3V, Ir_3Nb, and Ir_3Ta. The connection of the mechanical behavior of the Ir_3X alloys with the L1_2 → D0_19 structural instability is established and the electronic origins of this instability are analyzed.

  • dislocation structure phase stability and yield stress behavior of l12 intermetallics ir3x x ti zr hf v nb ta
    Metallurgical and Materials Transactions A-physical Metallurgy and Materials Science, 2005
    Co-Authors: Oleg Y. Kontsevoi, A. F. Maksyutov, K. Yu. Khromov, Yu N Gornostyrev, Arthur J Freeman
    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.

  • superdislocation core structure in l12 ni3al ni3ge and fe3ge peierls nabarro analysis starting from ab initio gsf energetics calculations
    Acta Materialia, 2002
    Co-Authors: Oleg N. Mryasov, Yu N Gornostyrev, M. Van Schilfgaarde, Arthur J Freeman
    Abstract:

    Superdislocation core structures in L1 2 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls–Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe 3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe 3Ge which is found to be different in several aspects with those discussed so far in the literature.  2002 Acta Materialia Inc. Published by Elsevier Science Ltd.

  • Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge: Peierls–Nabarro analysis starting from ab-initio GSF energetics calculations
    Acta Materialia, 2002
    Co-Authors: Oleg N. Mryasov, Yu N Gornostyrev, M. Van Schilfgaarde, Arthur J Freeman
    Abstract:

    Superdislocation core structures in L1 2 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls–Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe 3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe 3Ge which is found to be different in several aspects with those discussed so far in the literature.  2002 Acta Materialia Inc. Published by Elsevier Science Ltd.