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

Jian Hua Xu, W. Lin, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


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
Issue number3
Publication statusPublished - 1991

ASJC Scopus subject areas

  • Condensed Matter Physics

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