First-principles determination of the tensile and slip energy barriers for B2 NiAl and FeAl

Ruqian Wu*, Lieping Zhong, Lu Jun Chen, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The Griffith energies and the unstable stacking fault energies for FeAl and NiAl are investigated using the highly precise full potential linearized augmented plane wave method. Large multilayer relaxation is obtained through atomic force and total-energy calculations. The unstable stacking fault energies for <100> and <110> slips in NiAl(001) are 1.3 and 2.2 J/m2, respectively. They are much smaller than the tensile cleavage energy, 5.4 J/m2, and indicate that the major deformation mode in stoichiometric NiAl is <100> slip, a result which agrees with experiment. For FeAl(001), the unstable stacking fault energies are much higher and are equally anisotropic (2.4 and 3.9 J/m2 for <100> and <110> slips, respectively). We found that p-d hybridization plays an important role at EF for NiAl but not for FeAl, which may contribute to these different mechanical properties.

Original languageEnglish
Pages (from-to)7084-7089
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number10
StatePublished - Sep 1 1996

ASJC Scopus subject areas

  • Condensed Matter Physics

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