The effects of boron and sulfur impurities on the ideal cleavage fracture properties of Al 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 Al is elucidated. © 1996 The American Physical Society.
- Received 21 November 1995
- Published in the issue dated 1 August 1996
© 1996 The American Physical Society