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

Kazuhiko Kawabata, Tomoyuki Yamamoto

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

7 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
JournalJournal of the Ceramic Society of Japan
Volume118
Issue number1378
DOIs
Publication statusPublished - 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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