Atomic structure and diffusion in amorphous Si-B-C-N by molecular dynamics simulation

Katsuyuki Matsunaga, Yuji Iwamoto, Yuichi Ikuhara

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    We carried out molecular dynamics simulation of amorphous silicon nitride containing boron and carbon, in order to investigate the short-range atomic arrangement and diffusion behavior. In amorphous Si-B-N, boron atoms are in a nearly threefold coordinated state with nitrogen atoms, while boron atoms in amorphous Si-B-C-N have bonding with both carbon and nitrogen atoms. Carbon atoms in Si-B-C-N are also bonded to silicon atoms. The self-diffusion constant of nitrogen in Si-B-N becomes much smaller than that in amorphous Si3N4. Also, amorphous Si-B-C-N exhibits smaller self-diffusion constants of constituent atoms, even compared to Si-B-N. Addition of boron and carbon is important in decreasing atomic mobility in amorphous Si-B-C-N. This may explain the increased thermal stability of the amorphous state observed experimentally.

    Original languageEnglish
    Pages (from-to)1506-1511
    Number of pages6
    JournalMaterials Transactions
    Volume43
    Issue number7
    DOIs
    Publication statusPublished - 2002 Jul

    Keywords

    • Atomic diffusion
    • Molecular dynamics
    • Short-range structure
    • Thermal stability

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanics of Materials
    • Mechanical Engineering

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