Stacking-fault energy of copper from molecular-dynamics simulations

Pekka Heino, L. Perondi, Kimmo Kaski, E. Ristolainen

    Research output: Contribution to journalArticleScientificpeer-review

    Abstract

    The behavior of the energy of stacking fault defects in copper as a function of external strain and temperature is investigated making use of molecular-dynamics simulations. Atomic interactions are modeled by an effective-medium theory potential. Intrinsic, extrinsic, and-twinning faults are considered. Our results suggest that the stability of stacking-fault defects in copper increases with temperature and decreases with applied compressive strain. In addition, we point out some difficulties posed by the application of finite range model potentials to the study of low-energy defects. To show that-these difficulties are quite general in nature we also compute the stacking-fault energy (SFE) from an embedded atom model potential. Our results indicate that the SFE computed from model potentials displays a spurious change of sign with increasing compressive strain. [S0163-1829(99)02245-6].
    Original languageEnglish
    Pages (from-to)14625-14631
    JournalPhysical Review B
    Volume60
    Issue number21
    DOIs
    Publication statusPublished - 1999
    MoE publication typeA1 Journal article-refereed

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