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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations


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 (US)
Pages (from-to)4545-4554
Number of pages10
JournalActa Materialia
Issue number18
StatePublished - 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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