Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite

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概要

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• 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+.

• Japan Institute of Metalsの論文
• 2009-05-01

著者

• Matsunaga Katsuyuki

  Department Of Materials Science And Engineering Kyoto University

• MURATA Hidenobu

  Department of Materials Science and Engineering, Kyoto University

• Murata Hidenobu

  Department Of Materials Science And Engineering Kyoto University

関連論文

• Electronic Mechanism of Ag-Cluster Formation in AgBr and AgI
• Electronic States and Chemical Bondings of an Interstitial Cation in Ionic Compounds AgCl and NaCl
• Electronic States of F-Centers in Alkali Halide Crystals
• First Principles Lattice Dynamics Calculations of Ag+ Doped KX (X = Cl, Br and I)
• Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite
• Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water

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