First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite†,Physical Chemistry Chemical Physics

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First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-03-09 00:00:00 , DOI: 10.1039/c7cp08409a
Shusuke Kasamatsu _{1,

2,

3,

4} , Osamu Sugino _{1,

2,

3,

4}

Affiliation

We report first-principles simulation of polarization mechanisms in hydroxyapatite to explain the underlying mechanism behind the reported ion conductivities and polarization under electrical poling at elevated temperatures. It is found that ion conduction occurs mainly in the column of OH⁻ ions along the c-axis through a combination of the flipping of OH⁻ ions, exchange of proton vacancies between OH⁻ ions, and the hopping of the OH⁻ vacancy. The calculated activation energies are consistent with those found in conductivity measurements and thermally stimulated depolarization current measurements.

中文翻译：

第一性原理的羟基磷灰石极化和离子传导机制的调查†

我们报告羟基磷灰石中极化机理的第一原理模拟，以解释所报道的离子电导率和在高温下电极化下的极化背后的潜在机理。据发现，离子传导主要发生在OH的柱^-离子沿着Ç -轴通过OH的翻转的组合^-离子，OH质子之间的空缺交换^-离子，OH的跳频^-空缺。计算出的活化能与在电导率测量和热激发的去极化电流测量中发现的一致。

更新日期：2018-03-09

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