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

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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 languageEnglish
Pages (from-to)4545-4554
Number of pages10
JournalActa Materialia
Volume50
Issue number18
DOIs
Publication statusPublished - Oct 28 2002

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ASJC Scopus subject areas

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

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