Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite
Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite
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DOI：
10.2320/matertrans.mc200819
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发表时间：
2009-05-01
影响因子：
1.2
通讯作者：
Murata, Hidenobu
中科院分区：
文献类型：
--
作者：
Matsunaga, Katsuyuki;Murata, Hidenobu
采用第一性原理计算方法研究了Na+和K+离子取代羟基磷灰石（HAp）中Ca ~（2+）后的原子和电子结构。通过假设HAp与含Na+或K+的HAp饱和水溶液之间的化学平衡，由HAp超晶胞的总能量和化学势求出了置换型缺陷的形成能。结果发现，取代Na+与电荷补偿间隙质子更稳定地形成，取代K+相比。这可能与Na+通常比K+更丰富地参与骨骼和牙釉质的事实有关。[doi：10.2320/matertrans.MC200819]
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 front 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+. [doi: 10.2320/matertrans.MC200819]