The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 3
We employed molecular-dynamics simulations with interatomic pair-potentials to examine oxygen-vacancy diffusion in the cubic phase of perovskite BaTiO3 as a function of temperature. By comparing the absolute rate of vacancy diffusion as well as its temperature dependence with experimental data, we a...
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Published in | Physical chemistry chemical physics : PCCP Vol. 22; no. 10; pp. 5413 - 5417 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
England
11.03.2020
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Online Access | Get full text |
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Summary: | We employed molecular-dynamics simulations with interatomic pair-potentials to examine oxygen-vacancy diffusion in the cubic phase of perovskite BaTiO3 as a function of temperature. By comparing the absolute rate of vacancy diffusion as well as its temperature dependence with experimental data, we are able to narrow down the activation enthalpy of migration to 0.70-0.76 eV. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/C9CP06838D |