Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite

• Matsunaga Katsuyuki

  Department of Materials Science and Engineering, Kyoto University Nanostructures Research Laboratory, Japan Fine Ceramics Center

• Murata Hidenobu

  Department of Materials Science and Engineering, Kyoto University

抄録

First-principles calculations are performed to investigate atomic and electronic structures of Na⁺ and K⁺ ions substituting for Ca²⁺ in hydroxyapatite (HAp). Formation energies of the substitutional defects are obtained from total energies of defective HAp supercells and chemical potentials determined by assuming chemical equilibrium between HAp and HAp-saturated aqueous solution containing Na⁺ or K⁺. It is found that substitutional Na⁺ with a charge-compensating interstitial proton is more stably formed, as compared to substitutional K⁺. This may be related to the fact that Na⁺ is generally more abundantly involved in bones and tooth enamels than K⁺.

収録刊行物

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 50 (5), 1041-1045, 2009

  公益社団法人 日本金属学会

キーワード

• hydroxyapatite
• electronic structure calculation
• ionic substitution
• defect association
• solution pH

詳細情報

• CRID: 1390001204249322368
• NII論文ID: 10024814554
• NII論文ID: 130004454212
• NII書誌ID: AA1151294X
• DOI: 10.2320/matertrans.mc200819
• ISSN: 13475320
• ISSN: 13459678
• HANDLE: 2433/109951
• NDL書誌ID: 10214167
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I10214167
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/50/5/50_MC200819/_pdf
• 本文言語コード: en
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