Modified EAM potentials for modelling stacking-fault behavior in Cu, Al, Au, and Ni

P. Szelestey, L. Perondi, M. Patriarca, K. Kaski

    Research output: Contribution to journalArticleScientificpeer-review

    9 Citations (Scopus)

    Abstract

    In this paper we have developed empirical Embedded Atom Model potentials, following the fitting scheme proposed by Chantasiriwan and Milstein, in order to describe the stacking fault behaviour of copper, gold, nickel and aluminium. We show that the potentials based on this scheme can be modified to provide reasonable stacking-fault energy values and consequently a better description of the plastic properties. Modifications were done by changing the cut-off distance in case of aluminium and nickel, and in case of gold and copper by also modifying the functional form of the pair-potential. In order to validate these modified potentials we have tested them by studying various properties, such as structural, defect, and surface energies, and phonon spectra and comparing results with those from experiments and other model potentials.
    Original languageEnglish
    Pages (from-to)2823-2835
    JournalInternational Journal of Modern Physics B
    Volume16
    Issue number9
    DOIs
    Publication statusPublished - 2002
    MoE publication typeA1 Journal article-refereed

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