Are the structures of twist grain boundaries in silicon ordered at 0 K?

S. von Alfthan, P. D. Haynes, Kimmo Kaski, A. P. Sutton

    Research output: Contribution to journalArticleScientificpeer-review

    75 Citations (Scopus)

    Abstract

    Contrary to previous simulation results on the existence of amorphous intergranular films at high-angle twist grain boundaries (GBs) in elemental solids such as silicon, recent experimental results imply structural order in some high-angle boundaries. With a novel protocol for simulating twist GBs, which allows the number of atoms at the boundary to vary, we have found new low-energy ordered structures. We give a detailed exposition of the results for the simplest boundary. The validity of our results is confirmed by first-principles calculations.
    Original languageEnglish
    Pages (from-to)055505
    Number of pages4
    JournalPhysical Review Letters
    Volume96
    Issue number5
    DOIs
    Publication statusPublished - 2006
    MoE publication typeA1 Journal article-refereed

    Keywords

    • amorphous materials
    • grain boundaries elemental solids
    • first-principal calculations
    • high-angle boundaries

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