Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

Phys. Rev. B 61, 4894 – Published 15 February 2000
Michael J. Mehl, Dimitrios A. Papaconstantopoulos, Nicholas Kioussis, and M. Herbranson

Abstract

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

DOI: http://dx.doi.org/10.1103/PhysRevB.61.4894

  • Received 13 August 1999
  • Revised 2 November 1999
  • Published in the issue dated 15 February 2000

© 2000 The American Physical Society

Authors & Affiliations

Michael J. Mehl and Dimitrios A. Papaconstantopoulos

  • Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375-5000

Nicholas Kioussis and M. Herbranson

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

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