First-principles determination of the effects of boron and sulfur on the ideal cleavage fracture in Ni3Al

Phys. Rev. B 54, 3074 – Published 1 August 1996
Sheng N. Sun, Nicholas Kioussis, and Mikael Ciftan

Abstract

The effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated using the full-potential linear-muffin-tin-orbital total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated. © 1996 The American Physical Society.

DOI: http://dx.doi.org/10.1103/PhysRevB.54.3074

  • Received 21 November 1995
  • Published in the issue dated 1 August 1996

© 1996 The American Physical Society

Authors & Affiliations

Sheng N. Sun and Nicholas Kioussis

  • Department of Physics and Astronomy, California State University, Northridge, California 91330-8268

Mikael Ciftan

  • Physics Division, U.S. Army Research Office, Research Triangle Park, North Carolina 27709-2211

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