A nonlinear phase-field model of corrosion with charging kinetics of electric double layer

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Maciej Makuch, Sasa Kovacevic, Mark R Wenman and Emilio Martínez-Pañeda
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Abstract

A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode−electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler−Volmer equation. The model links the surface polarization variation associated with the charging kinetics of an electric double layer (EDL) to the mesoscale transport. The effects of the EDL are integrated as a boundary condition on the solution potential equation. The boundary condition controls the magnitude of the solution potential at the electrode−electrolyte interface. The ion concentration field outside the EDL is obtained by solving the electro−diffusion equation and Ohm’s law for the solution potential. The model is validated against the classic benchmark pencil electrode test. The framework developed reproduces experimental measurements of both pit kinetics and transient current density response. The model enables more accurate information on corrosion damage, current density, and environmental response in terms of the distribution of electric potential and charged species. The sensitivity analysis for different properties of the EDL is performed to investigate their role in the electrochemical response of the system. Simulation results show that the properties of the EDL significantly influence the transport of ionic species in the electrolyte.
带电双层充电动力学的非线性腐蚀相场模型
建立了一个非线性相场模型来模拟腐蚀损伤。电极-电解质界面的运动遵循基于 Butler-Volmer 方程的化学反应动力学速率理论。该模型将与电双层(EDL)充电动力学相关的表面极化变化与中尺度传输联系起来。双电层的影响作为边界条件被整合到解电势方程中。边界条件控制着电极-电解质界面上溶液电势的大小。通过求解溶液电势的电扩散方程和欧姆定律,可以得到 EDL 外部的离子浓度场。该模型通过经典的基准铅笔电极测试进行了验证。所开发的框架再现了凹坑动力学和瞬态电流密度响应的实验测量结果。通过该模型,可以更准确地了解腐蚀损伤、电流密度以及电势和带电物种分布方面的环境响应。对 EDL 的不同特性进行了敏感性分析,以研究它们在系统电化学响应中的作用。模拟结果表明,EDL 的特性对电解质中离子物种的传输有很大影响。
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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