Twin-boundary and stacking-fault energies in Al and Pd
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois (USA)
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois (USA) Argonne National Laboratory, Argonne, Illinois (USA)
The (111) twin-boundary and stacking-fault energies of aluminum and palladium were investigated with use of the all-electron total-energy linear muffin-tin orbitals method based on the local-density approximation. Fault energies are determined by comparing the total energies obtained for the same-size supercells for each of two cases (with and without fault). The calculated values of the twin, intrinsic, and extrinsic fault energies, 130{plus minus}15 (97{plus minus}5), 270{plus minus}50, and {similar to}330 ergs/cm{sup 2} for aluminum (palladium) are generally 30% larger than experiment. This discrepancy between the calculated and observed values may be attributed to the neglect of relaxation, the effect of the (finite) size of the supercell (at most 28 atoms/cell), and/or the use of the local-density approximation. Our calculated results appear to verify the correctness of the empirical relationship 2{ital E}{sub tw}{congruent}{ital E}{sub SF}, where {ital E}{sub tw} and {ital E}{sub SF} are the twin and stacking-fault energies, respectively.
- OSTI ID:
- 5948282
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:3; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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