The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3

被引：14

作者：

Kaub, Johannes ^{[1
]}

Kler, Joe ^{[1
]}

Parker, Stephen C. ^{[2
]}

De Souza, Roger A. ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52056 Aachen, Germany

[2] Univ Bath, Dept Chem, Bath, Avon, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2020年 / 22卷 / 10期

关键词：

THERMAL-EXPANSION; TRANSPORT-PROPERTIES; STRONTIUM-TITANATE; IONIC TRANSPORT; DIFFUSION; CONDUCTIVITY; NONSTOICHIOMETRY; CHEMISTRY; IMPEDANCE; ELECTRODE;

D O I：

10.1039/c9cp06838d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：5413 / 5417

页数：5

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