Many-body interatomic potentials for computer simulation of physical processes in metals and alloys

V. M. Kuznetsov, G. E. Rudenskii, R. I. Kadyrov, P. Kaminskii

    Research output: Contribution to journalArticle

    Abstract

    A model of binding forces in metals and alloys, based on the density functional theory and accounted effects of the many-body interactions, was proposed. The developed method can be easily applied for study of metals and alloys by the molecular dynamics simulation. The potentials of interatomic interactions have been found by the proposed method and applied for calculations of equation of state, elastic moduli and phonon dispersion in metals Ni, Al, and alloys NiAl, Ni3Al. Results of the calculations are in good agreement with known experimental data both for pure metals and alloys.

    Original languageEnglish
    Pages (from-to)429-433
    Number of pages5
    JournalShiyou Huagong/Petrochemical Technology
    Volume27
    Issue number10
    Publication statusPublished - 1 Dec 1998

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    Metals
    Computer simulation
    Equations of state
    Density functional theory
    Molecular dynamics
    Elastic moduli

    ASJC Scopus subject areas

    • Chemical Engineering(all)
    • Fuel Technology

    Cite this

    Kuznetsov, V. M., Rudenskii, G. E., Kadyrov, R. I., & Kaminskii, P. (1998). Many-body interatomic potentials for computer simulation of physical processes in metals and alloys. Shiyou Huagong/Petrochemical Technology, 27(10), 429-433.

    Many-body interatomic potentials for computer simulation of physical processes in metals and alloys. / Kuznetsov, V. M.; Rudenskii, G. E.; Kadyrov, R. I.; Kaminskii, P.

    In: Shiyou Huagong/Petrochemical Technology, Vol. 27, No. 10, 01.12.1998, p. 429-433.

    Research output: Contribution to journalArticle

    Kuznetsov, VM, Rudenskii, GE, Kadyrov, RI & Kaminskii, P 1998, 'Many-body interatomic potentials for computer simulation of physical processes in metals and alloys', Shiyou Huagong/Petrochemical Technology, vol. 27, no. 10, pp. 429-433.
    Kuznetsov, V. M. ; Rudenskii, G. E. ; Kadyrov, R. I. ; Kaminskii, P. / Many-body interatomic potentials for computer simulation of physical processes in metals and alloys. In: Shiyou Huagong/Petrochemical Technology. 1998 ; Vol. 27, No. 10. pp. 429-433.
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