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Issue 13, 2018
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First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

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Abstract

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.

Graphical abstract: First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

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Supplementary files

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Submitted
15 Dec 2017
Accepted
08 Mar 2018
First published
09 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 8744-8752
Article type
Paper
Author version available

First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

S. Kasamatsu and O. Sugino, Phys. Chem. Chem. Phys., 2018, 20, 8744
DOI: 10.1039/C7CP08409A

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