MD simulation of growth of Pd on Cu (111) and Cu on Pd (1 1 1) substrates

Tao Fu, Xianghe Peng, Chao Feng, Yinbo Zhao, Zhongchang Wang

    Research output: Contribution to journalArticlepeer-review

    15 Citations (Scopus)

    Abstract

    We develop the second nearest-neighbor modified embedded atom method to describe the Cu/Pd system. The potential parameters are determined by fitting cohesive energy, lattice parameter, and elastic constants of the CsCl-type CuPd obtained by first principles calculation. We simulate the deposition of Cu-Pd bilayer films by depositing either Pd on Cu (1 1 1) substrates or Cu on Pd (1 1 1) substrates using different incident energies, followed by an annealing to relieve internal stress. We find that the developed potential can describe the fundamental physical and mechanical properties of both pure Pd and Cu as well as their alloys. It is found that the surface roughness decreases with the increase of incident energy. Twin structure is identified in the bilayers films, and the twin formation process is analyzed. The incident energy is found to affect the quality of the growth twins.

    Original languageEnglish
    Pages (from-to)651-658
    Number of pages8
    JournalApplied Surface Science
    Volume356
    DOIs
    Publication statusPublished - 2015 Nov 30

    Keywords

    • Cu-Pd bilayer
    • Deposition
    • MD simulation
    • MEAM potential
    • Twins and stacking fault

    ASJC Scopus subject areas

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films

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