Novel Interatomic Potential Energy Function for Si, O Mixed Systems

Takanobu Watanabe, Hiroki Fujiwara, Hidekazu Noguchi, Tadatsugu Hoshino, Iwao Ohdomari

    Research output: Contribution to journalArticle

    124 Citations (Scopus)

    Abstract

    A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO2/Si interface structures on average workstation computers.

    Original languageEnglish
    Pages (from-to)366-369
    Number of pages4
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume38
    Issue number4 PART 2
    Publication statusPublished - 1999 Apr 1

    Fingerprint

    Potential energy functions
    potential energy
    Orbital calculations
    Computer workstations
    Molecular orbitals
    Polymorphism
    Interfaces (computer)
    Silica
    Silicon
    Atoms
    Crystals
    Oxygen
    workstations
    Computer simulation
    oxygen atoms
    molecular orbitals
    adjusting
    silicon dioxide
    silicon
    crystals

    Keywords

    • Bond-softening function
    • Interatomic potential function
    • Molecular dynamics
    • SiO/Si interface
    • Stillinger-Weber potential

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this

    Novel Interatomic Potential Energy Function for Si, O Mixed Systems. / Watanabe, Takanobu; Fujiwara, Hiroki; Noguchi, Hidekazu; Hoshino, Tadatsugu; Ohdomari, Iwao.

    In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 38, No. 4 PART 2, 01.04.1999, p. 366-369.

    Research output: Contribution to journalArticle

    Watanabe, Takanobu ; Fujiwara, Hiroki ; Noguchi, Hidekazu ; Hoshino, Tadatsugu ; Ohdomari, Iwao. / Novel Interatomic Potential Energy Function for Si, O Mixed Systems. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 1999 ; Vol. 38, No. 4 PART 2. pp. 366-369.
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