Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films

Andrey I. Dmitriev, Anton Yu Nikonov, Werner Österle

    Research output: Contribution to journalArticle

    16 Citations (Scopus)

    Abstract

    Molecular dynamics modeling is used to investigate the sliding feature of different nano-scale specimens: single-crystal nickel evolving from amorphous pure Ni during shear deformation, Ni-P amorphous layer and nanocrystalline nickel. Special attentions are paid to the value of resistance stresses and plastic deformation mechanisms manifested during sliding simulations. The study is performed for considered systems at a temperature of about 300 K with narrow acceptable range of temperature fluctuation. It was found that Ni-P amorphous structure is characterized by lowest resistance stresses and smooth sliding provided by the bond-switching mechanism between pairs of atoms due to shear loading. Similar low resistance stress was also observed for an amorphous pure Ni layer, but only at an early stage of sliding before crystallization occurred. The highest shear resistance was confirmed for single-crystal nickel caused by classical deformation mechanisms like stacking fault formation and dislocation movement. Sliding simulations of a nanocrystalline specimen show both, crystal defect driven deformation in the bulk and sliding along quasi-amorphous grain boundaries. In that case the resistance force was between amorphous layer sliding and single crystal sliding, but closer to amorphous layer sliding.

    Original languageEnglish
    Pages (from-to)231-238
    Number of pages8
    JournalComputational Materials Science
    Volume129
    DOIs
    Publication statusPublished - 1 Mar 2017

    Fingerprint

    Molecular Dynamics
    sliding
    Molecular dynamics
    molecular dynamics
    Nickel
    Single Crystal
    Simulation
    simulation
    Single crystals
    low resistance
    nickel
    shear
    crystal defects
    single crystals
    Molecular Modeling
    Crystal defects
    Grain Boundary
    Shear Deformation
    Stacking faults
    Stacking

    Keywords

    • Amorphous film
    • Grain boundary sliding
    • Molecular dynamics
    • Nanocrystalline nickel
    • Sliding simulation

    ASJC Scopus subject areas

    • Computer Science(all)
    • Chemistry(all)
    • Materials Science(all)
    • Mechanics of Materials
    • Physics and Astronomy(all)
    • Computational Mathematics

    Cite this

    Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films. / Dmitriev, Andrey I.; Nikonov, Anton Yu; Österle, Werner.

    In: Computational Materials Science, Vol. 129, 01.03.2017, p. 231-238.

    Research output: Contribution to journalArticle

    Dmitriev, Andrey I. ; Nikonov, Anton Yu ; Österle, Werner. / Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films. In: Computational Materials Science. 2017 ; Vol. 129. pp. 231-238.
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