施加电压下钙钛矿 ABO3 的动力学分解和动力学分解的时间依赖性——以 BaTiO3 为例,Advanced Functional Materials

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施加电压下钙钛矿 ABO3 的动力学分解和动力学分解的时间依赖性——以 BaTiO3 为例
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-11-10 , DOI: 10.1002/adfm.202312017
Christiane Ader ₁ , Jakyu Chun _{1,

2} , Han‐Ill Yoo ₃ , Manfred Martin _{1,

3,

4}

Affiliation

在诸如钙钛矿ABO ₃之类的多元氧化物中，施加的电压导致带电移动物种（离子、电子）根据其电化学迁移率移动。对于不同电化学迁移率的阳离子，会发生动力学分解，并且在一段时间后甚至可能发生动力学分解。这两种动力学效应都不利于氧化物的功能应用，例如在电化学电池或多层陶瓷电容器中。到目前为止，通过仅将 ABO _{3视为 AO 和 BO}₂的准二元混合物来分析动力学分解和分解，不考虑受体，并且仅研究动力学分解的稳态，不允许预测动力学分解之前的寿命。分解。在这里，ABO ₃被视为真正的三元系统，在所有三个子晶格中都存在缺陷，并且具有电子缺陷。推导了完整的输运方程组，并数值求解了六种移动物质的移动边界问题，以研究动力学分解的时间依赖性。作为案例研究，使用BaTiO ₃作为功能氧化物具有多种应用。模拟产生了氧化物的动力学分解电压，低于该电压则不会发生动力学分解。对于大于该临界值的电压，可以预测动态分解之前氧化物的寿命。

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Time Dependence of Kinetic Unmixing and Kinetic Decomposition of a Perovskite ABO3 under Applied Voltage—A Case Study for BaTiO3

In multinary oxides such as perovskites ABO₃, an applied voltage causes charged mobile species (ions, electrons) to move according to their electrochemical mobilities. For different electrochemical mobilities of the cations kinetic unmixing takes place, and after some time even kinetic decomposition may occur. Both kinetic effects are detrimental to the functional application of the oxide, for example, in electrochemical cells or in multilayer ceramic capacitors. Thus far, kinetic unmixing and decomposition are analyzed by treating ABO₃ only as a quasi-binary mixture of AO and BO₂, acceptors are not considered, and only the steady state of kinetic unmixing is investigated, allowing no prediction of the lifetime until kinetic decomposition. Here, ABO₃ is treated as a really ternary system with defects in all three sublattices and with electronic defects. The complete set of transport equations is derived, and the moving boundary problem with six mobile species is solved numerically to investigate the time-dependence of kinetic unmixing. As a case study, BaTiO₃ is used which has various applications as a functional oxide. The simulations yield the kinetic decomposition voltage of the oxide, below which no kinetic decomposition occurs. For voltages larger than this critical value the lifetime of the oxide until kinetic decomposition is predicted.

更新日期：2023-11-10

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