X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics

Kazuhiko Kawabata, Tomoyuki Yamamoto

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Abstract

    Na and Zn doped β-tricalcium phosphate (β-TCP) were synthesized with conventional solid-state reaction method. Local environment of these elements in β-TCP has been explored in an atomic scale using Xray absorption near-edge structure measurements with the aid of the firstprinciples calculation within a density functional theory (DFT).

    Original languageEnglish
    Title of host publicationComputer Design for New Drugs and Materials
    Subtitle of host publicationMolecular Dynamics of Nanoscale Phenomena
    PublisherNova Science Publishers, Inc.
    Pages207-218
    Number of pages12
    ISBN (Electronic)9781536121018
    ISBN (Print)9781536120820
    Publication statusPublished - 2017 Jan 1

    Fingerprint

    Bioceramics
    X ray absorption
    Trace elements
    Solid state reactions
    Density functional theory
    Phosphates

    Keywords

    • Bioceramics
    • First-principles dft calculation
    • Local environment
    • X-ray absorption near-edge structure

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    Kawabata, K., & Yamamoto, T. (2017). X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics. In Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena (pp. 207-218). Nova Science Publishers, Inc..

    X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics. / Kawabata, Kazuhiko; Yamamoto, Tomoyuki.

    Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena. Nova Science Publishers, Inc., 2017. p. 207-218.

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Kawabata, K & Yamamoto, T 2017, X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics. in Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena. Nova Science Publishers, Inc., pp. 207-218.
    Kawabata K, Yamamoto T. X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics. In Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena. Nova Science Publishers, Inc. 2017. p. 207-218
    Kawabata, Kazuhiko ; Yamamoto, Tomoyuki. / X-ray absorption near-edge structure measurements and first-principles density functional theory calculations for local environment analysis of trace elements in bioceramics. Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena. Nova Science Publishers, Inc., 2017. pp. 207-218
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