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

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

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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 language	English
Title of host publication	Computer Design for New Drugs and Materials
Subtitle of host publication	Molecular Dynamics of Nanoscale Phenomena
Publisher	Nova Science Publishers, Inc.
Pages	207-218
Number of pages	12
ISBN (Electronic)	9781536121018
ISBN (Print)	9781536120820
Publication status	Published - 2017 Jan 1

Keywords

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

ASJC Scopus subject areas

Engineering(all)

Cite this

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 proceeding › Chapter

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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).",

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AU - Yamamoto, Tomoyuki

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N2 - 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).

AB - 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).

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KW - First-principles dft calculation

KW - Local environment

KW - X-ray absorption near-edge structure

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

Abstract

Keywords

ASJC Scopus subject areas

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