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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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Publication details

The article was received on 15 Dec 2017, accepted on 08 Mar 2018 and first published on 09 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08409A
Citation: Phys. Chem. Chem. Phys., 2018,20, 8744-8752
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    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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