Local environment analysis of Na ions in β-tricalcium phosphate by X-ray absorption near-edge structure measurements and first-principles calculations

Kazuhiko Kawabata, Tomoyuki Yamamoto, Akihiko Kitada

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    Na-incorporated β-tricalcium phosphate (β-TCP) was synthesized via the solid-state reaction method and a substitution mechanism for Na ions in the synthesized materials has been investigated by X-ray absorption near-edge structure (XANES) analysis. In addition, total electronic energy calculations within density functional theory were also carried out to obtain the most energetically favorable substitution site for Na ions in β-TCP. Both the spectroscopic and computational analysis indicate that substituted Na ions are likely to occupy Ca(4) site in β-TCP.

    Original languageEnglish
    Pages (from-to)1457-1460
    Number of pages4
    JournalMaterials Transactions
    Volume56
    Issue number9
    DOIs
    Publication statusPublished - 2015

    Keywords

    • First-principles calculation
    • Natrium
    • Substitution mechanism
    • X-ray absorption near-edge structure
    • β-tricalcium phosphate

    ASJC Scopus subject areas

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

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