High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

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外文摘要：Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic perspectives.The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly iden-tified.Then,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current den-sity is further calculated by a hydrogen evolution reaction(HER)kinetic model.Several intermetallics,e.g.Y3Mg,Y2Mg and La5Mg,are identi-fied to be promising intermetallics which might effectively hinder the cathodic HER.Furthermore,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(Wf)and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 eV.This study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

外文关键词：

Mg intermetallicsCorrosion propertyHigh-throughputDensity functional theoryMachine learning

作者：

Yaowei Wang、Tian Xie、Qingli Tang、Mingxu Wang、Tao Ying、Hong Zhu、Xiaoqin Zeng

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作者单位：

University of Michigan-Shanghai Jiao Tong University Joint Institute,Shanghai Jiao Tong University,200240,Shanghai,China

State Key Laboratory of Metal Matrix Composites,Shanghai Jiao Tong University,Shanghai,200240,China

基金：

National Key Research and Development Program of ChinaNational Key Research and Development Program of ChinaNational Key Research and Development Program of ChinaNational Natural Science Foundation of China(General Program)National Natural Science Foundation of China(General Program)Shanghai Science and Technology CommitteeScience and Technology Commission of the CMCUniversity of Michigan and Shanghai Jiao Tong University joint funding,ChinaScience and Technology Commission of Shanghai Municipality

项目编号：

2016YFB07012022017YFB07015002020YFB15059015147414952072240185111093002019JCJQZD27300AE60440118511109302

出版年：

2024

DOI：

10.1016/j.jma.2021.12.007

镁合金学报(英文)

ISSN：2213-9567

年,卷(期)：2024.12(4)