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

Kazuhiko Kawabata; Tomoyuki Yamamoto

doi:10.2109/jcersj2.118.548

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

Kazuhiko Kawabata, Tomoyuki Yamamoto^*

^*Corresponding author for this work

School of Fundamental Science and Engineering

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

8 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 language	English
Pages (from-to)	548-549
Number of pages	2
Journal	Journal of the Ceramic Society of Japan
Volume	118
Issue number	1378
DOIs	https://doi.org/10.2109/jcersj2.118.548
Publication status	Published - 2010 Jun

Keywords

Bulk modulus
Elastic modulus
First principles calculation
Hydroxyapatite

ASJC Scopus subject areas

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

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10.2109/jcersj2.118.548

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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.",

keywords = "Bulk modulus, Elastic modulus, First principles calculation, Hydroxyapatite",

author = "Kazuhiko Kawabata and Tomoyuki Yamamoto",

year = "2010",

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doi = "10.2109/jcersj2.118.548",

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T1 - First-principles calculations of the elastic properties of hydroxyapatite doped with divalent ions

AU - Kawabata, Kazuhiko

AU - Yamamoto, Tomoyuki

PY - 2010/6

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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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JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

SN - 1882-0743

IS - 1378

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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