Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge: Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations

O. N. Mryasov; Yu N. Gornostyrev; M. Van Schilfgaarde; A. J. Freeman

doi:10.1016/S1359-6454(02)00282-3

Superdislocation core structure in L1₂ Ni₃Al, Ni₃Ge and Fe₃Ge: Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations

O. N. Mryasov, Yu N. Gornostyrev, M. Van Schilfgaarde, A. J. Freeman

Northwestern University

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

55 Citations (Scopus)

Abstract

Superdislocation core structures in L1₂ 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 Fe₃Ge but stable and energetically preferred in Ni₃Ge and Ni₃Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe₃Ge which is found to be different in several aspects with those discussed so far in the literature.

Original language	English
Pages (from-to)	4545-4554
Number of pages	10
Journal	Acta Materialia
Volume	50
Issue number	18
DOIs	https://doi.org/10.1016/S1359-6454(02)00282-3
Publication status	Published - Oct 28 2002

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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title = "Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge: Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations",

abstract = "Superdislocation core structures in L12 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 Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.",

author = "Mryasov, {O. N.} and Gornostyrev, {Yu N.} and {Van Schilfgaarde}, M. and Freeman, {A. J.}",

note = "Funding Information: The work in this study was supported by the United States Air Force Office of Scientific Research (Grant No. F49620-98-1-0321), by the United States Department of Energy, Office of Basic Energy Science, Division of Materials Science (Contract No. DE-AC04-94AL85000) and in part by the Russian Basic Reseach Foundation (Grant No. 01-02-16108).",

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T1 - Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge

T2 - Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations

AU - Mryasov, O. N.

AU - Gornostyrev, Yu N.

AU - Van Schilfgaarde, M.

AU - Freeman, A. J.

N1 - Funding Information: The work in this study was supported by the United States Air Force Office of Scientific Research (Grant No. F49620-98-1-0321), by the United States Department of Energy, Office of Basic Energy Science, Division of Materials Science (Contract No. DE-AC04-94AL85000) and in part by the Russian Basic Reseach Foundation (Grant No. 01-02-16108).

PY - 2002/10/28

Y1 - 2002/10/28

N2 - Superdislocation core structures in L12 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 Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.

AB - Superdislocation core structures in L12 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 Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.

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Superdislocation core structure in L1₂ Ni₃Al, Ni₃Ge and Fe₃Ge: Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations

Abstract

ASJC Scopus subject areas

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