The effect of chemical potential on the thermodynamic stability of carbonate ions in hydroxyapatite
The effect of chemical potential on the thermodynamic stability of carbonate ions in hydroxyapatite
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DOI：
10.1016/j.actbio.2014.05.007
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发表时间：
2014-08-01
影响因子：
9.7
通讯作者：
Matsunaga, Katsuyuki
中科院分区：
文献类型：
--
作者：
Kubota, Tomonori;Nakamura, Atsutomo;Matsunaga, Katsuyuki
为了研究羟基磷灰石中CO 32-离子及其缺陷的原子结构和热力学稳定性，对羟基磷灰石中CO 32-离子进行了第一性原理计算。在高温和水溶液环境中的两种不同的化学平衡条件被认为是，和原子和离子的化学势为个人的化学平衡条件进行评估，以计算缺陷形成能。结果表明，在高温环境中，A型CO 32-（取代OH-）比B型CO 32-（取代PO 43-）在能量上更有利，而在水溶液环境中，B型CO 32-比A型CO 32-更有利。这一结果成功地再现了实验观察到的趋势。在A型和B型CO的形成中，OH-空位或质子（间隙或替代）充当电荷补偿缺陷。(C)2014 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
First-principles calculations were performed for CO32- ions in hydroxyapatite in order to investigate the atomic structures and thermodynamic stability of CO32- and its related defects. Two different chemical equilibrium conditions in high-temperature and aqueous-solution environments were considered, and atomic and ionic chemical potentials for the individual chemical equilibrium conditions were evaluated to calculate defect formation energies. It was found that A-type CO32- (substituting OH-) is energetically more favorable than B-type CO32- (substituting PO43-) in the high-temperature environment, whereas B-type is preferred to A-type in the aqueous solution environment. This result successfully reproduces experimentally observed trends. In the formation of A-type and B-type CO, OH- vacancies or protons (interstitial or substitutional) act as charge-compensating defects. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.