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

doi:10.2320/matertrans.MA201578

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

^*Corresponding author for this work

School of Fundamental Science and Engineering

Research output: Contribution to journal › Article › peer-review

3 Citations (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 language	English
Pages (from-to)	1457-1460
Number of pages	4
Journal	Materials Transactions
Volume	56
Issue number	9
DOIs	https://doi.org/10.2320/matertrans.MA201578
Publication status	Published - 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
Mechanics of Materials
Mechanical Engineering

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

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.",

keywords = "First-principles calculation, Natrium, Substitution mechanism, X-ray absorption near-edge structure, β-tricalcium phosphate",

author = "Kazuhiko Kawabata and Tomoyuki Yamamoto and Akihiko Kitada",

note = "Publisher Copyright: {\textcopyright} 2015 The Japan Institute of Metals and Materials.",

year = "2015",

doi = "10.2320/matertrans.MA201578",

language = "English",

volume = "56",

pages = "1457--1460",

journal = "Materials Transactions",

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T1 - Local environment analysis of Na ions in β-tricalcium phosphate by X-ray absorption near-edge structure measurements and first-principles calculations

AU - Kawabata, Kazuhiko

AU - Yamamoto, Tomoyuki

AU - Kitada, Akihiko

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

KW - First-principles calculation

KW - Natrium

KW - Substitution mechanism

KW - X-ray absorption near-edge structure

KW - β-tricalcium phosphate

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JO - Materials Transactions

JF - Materials Transactions

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

Abstract

Keywords

ASJC Scopus subject areas

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