Twin-boundary and stacking-fault energies in Al and Pd

Jian Hua Xu, W. Lin, Arthur J Freeman

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

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±15 (97±5), 270±50, and 330 ergs/cm2 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 2EtwESF, where Etw and ESF are the twin and stacking-fault energies, respectively.

Original languageEnglish
Pages (from-to)2018-2024
Number of pages7
JournalPhysical Review B
Volume43
Issue number3
DOIs
Publication statusPublished - 1991

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Local density approximation
stacking fault energy
Stacking faults
Palladium
Aluminum
Tin
palladium
aluminum
Atoms
energy
Electrons
approximation
tin
Experiments
orbitals
cells
atoms
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Twin-boundary and stacking-fault energies in Al and Pd. / Xu, Jian Hua; Lin, W.; Freeman, Arthur J.

In: Physical Review B, Vol. 43, No. 3, 1991, p. 2018-2024.

Research output: Contribution to journalArticle

Xu, Jian Hua ; Lin, W. ; Freeman, Arthur J. / Twin-boundary and stacking-fault energies in Al and Pd. In: Physical Review B. 1991 ; Vol. 43, No. 3. pp. 2018-2024.
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