First-principles calculations of the elastic properties of hydroxyapatite doped with divalent ions

Kazuhiko Kawabata, Tomoyuki Yamamoto

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    The first-principles calculations are carried out to investigate the influence of the presence of divalent ions, Mg2+ and Sr2+, on the elastic properties of hydroxyapatite. The calculated elastic moduli for pure hydroxyapatite are in good agreement with the experimental values. After examination of the geometrical structures of hydroxyapatite doped with the divalent ions, the elastic properties of the models are investigated.

    Original languageEnglish
    Pages (from-to)548-549
    Number of pages2
    JournalNippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
    Volume118
    Issue number1378
    Publication statusPublished - 2010 Jun

    Fingerprint

    Durapatite
    Hydroxyapatite
    elastic properties
    Ions
    modulus of elasticity
    ions
    examination
    Elastic moduli

    Keywords

    • Bulk modulus
    • Elastic modulus
    • First principles calculation
    • Hydroxyapatite

    ASJC Scopus subject areas

    • Ceramics and Composites
    • Materials Chemistry
    • Chemistry(all)
    • Condensed Matter Physics

    Cite this

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    abstract = "The first-principles calculations are carried out to investigate the influence of the presence of divalent ions, Mg2+ and Sr2+, on the elastic properties of hydroxyapatite. The calculated elastic moduli for pure hydroxyapatite are in good agreement with the experimental values. After examination of the geometrical structures of hydroxyapatite doped with the divalent ions, the elastic properties of the models are investigated.",
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    AU - Kawabata, Kazuhiko

    AU - Yamamoto, Tomoyuki

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    N2 - The first-principles calculations are carried out to investigate the influence of the presence of divalent ions, Mg2+ and Sr2+, on the elastic properties of hydroxyapatite. The calculated elastic moduli for pure hydroxyapatite are in good agreement with the experimental values. After examination of the geometrical structures of hydroxyapatite doped with the divalent ions, the elastic properties of the models are investigated.

    AB - The first-principles calculations are carried out to investigate the influence of the presence of divalent ions, Mg2+ and Sr2+, on the elastic properties of hydroxyapatite. The calculated elastic moduli for pure hydroxyapatite are in good agreement with the experimental values. After examination of the geometrical structures of hydroxyapatite doped with the divalent ions, the elastic properties of the models are investigated.

    KW - Bulk modulus

    KW - Elastic modulus

    KW - First principles calculation

    KW - Hydroxyapatite

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