Improved interatomic potential for stressed Si, O mixed systems

Takanobu Watanabe, D. Yamasaki, K. Tatsumura, I. Ohdomari

    Research output: Contribution to journalArticle

    50 Citations (Scopus)

    Abstract

    We propose an improved formula of a previous interatomic potential for Si, O mixed systems. The new potential is designed so as to more accurately reproduce the structural property of compressively strained SiO2 structures, by reducing unnatural steric hindrance caused by a long-range part of a three-body term. As the results of the improvement, (1) compressive stress in SiO2 film, which was highly overestimated to be 13GPa by the earlier potential, is reduced to 2.7GPa, and (2) a spurious peak in Si-O pair correlation function of SiO2 film disappeared. A limitation of the conventional interatomic potentials and its solution are also discussed.

    Original languageEnglish
    Pages (from-to)207-213
    Number of pages7
    JournalApplied Surface Science
    Volume234
    Issue number1-4
    DOIs
    Publication statusPublished - 2004 Jul 15

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    Compressive stress
    Structural properties

    Keywords

    • SiO film
    • Steric hindrance
    • Three-body term

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Condensed Matter Physics

    Cite this

    Improved interatomic potential for stressed Si, O mixed systems. / Watanabe, Takanobu; Yamasaki, D.; Tatsumura, K.; Ohdomari, I.

    In: Applied Surface Science, Vol. 234, No. 1-4, 15.07.2004, p. 207-213.

    Research output: Contribution to journalArticle

    Watanabe, Takanobu ; Yamasaki, D. ; Tatsumura, K. ; Ohdomari, I. / Improved interatomic potential for stressed Si, O mixed systems. In: Applied Surface Science. 2004 ; Vol. 234, No. 1-4. pp. 207-213.
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