First-principles total-energy calculations for planar shear and cleavage decohesion processes in B2-ordered NiAl and FeAl

N. I. Medvedeva*, O. N. Mryasov, Yu N. Gornostyrev, D. L. Novikov, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticle

125 Scopus citations

Abstract

The fracture and deformation behavior of the ordered NiAl and FeAl intermetallics were studied on the basis of full-potential local-density linear-muffin-tin orbital total-energy calculations of the shear and cleavage decohesion processes. Based on ab initio calculations of generalized stacking fault energetics, the structure of the dislocation core was constructed in the scope of the Peierls-Nabarro model with a generalized restoring force law. We found that dislocations in FeAl show a strong tendency for splitting into two superpartials, in contrast with NiAl. Estimates of the Peierls stress yield the correct preferred slip systems for NiAl (i.e., <100> {110}) and FeAl (i.e., <111> {110}).

Original languageEnglish
Pages (from-to)13506-13514
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number19
StatePublished - Nov 15 1996

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Medvedeva, N. I., Mryasov, O. N., Gornostyrev, Y. N., Novikov, D. L., & Freeman, A. J. (1996). First-principles total-energy calculations for planar shear and cleavage decohesion processes in B2-ordered NiAl and FeAl. Physical Review B - Condensed Matter and Materials Physics, 54(19), 13506-13514.