| METALS AND METAL MATRIX COMPOSITES |
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| Research Progress of First-principles Calculations in Electrochemical Corrosion |
| WANG Yong1,2, ZHANG Weiwei1,2, LI Yongcun1,2, ZHANG Xuyun1,2, SUN Lili1,2,*
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1 School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318, Heilongjiang, China
2 Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention, Daqing 163318, Heilongjiang, China |
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Abstract The first-principle is a calculation method involving material science, physics, chemistry, computer science and artificial intelligence, which can study the properties of materials from a micro perspective. In recent years, first-principles calculations has been applied to the field of electrochemical corrosion of materials. It can analyze the micro scale mechanism of corrosion and oxidation at the atomic level, explain the nature of corrosion from the electronic level, and open up a new research area for corrosion science. Based on the investigation and analysis of current research, this paper expounds the basic methods of first-principles, and summarizes the research progress of first-principles calculations in the field of corrosion, such as adsorption and diffusion of surface, stability of passive film and interface, element doping and inclusion dissolution, corrosion inhibition and battery electrochemistry, and corrosion of high entropy alloy and amorphous metallic alloy. Besides, we summarize the existing problems in the application of first-principles in fields of corrosion science, and emphasize the urgency of in-depth research on direct cha-racterization of electrochemical process of corrosion, quantitative modeling and calculation of materials, construction model of amorphous structure, cross scale simulation of corrosion process and so on. Finally, the development direction of first-principles calculations in corrosion science is prospected. This paper aims to elaborate the effects of metal surface adsorption on corrosion performance, and discuss the stability and failure mechanism of passive film and interface. It can also reveal the essence of galvanic corrosion induced by element doping and precipitated phase, and understand the anticorrosion mechanism and design new corrosion inhibitors. It has important theoretical guiding significance to describe the dynamic evolution process of local structure in high entropy alloy or amorphous structure. This paper has very important theoretical guiding significance for application of first-principles in corrosion science.
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Published: 25 June 2023
Online: 2023-06-20
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| Fund:National Natural Science Foundation of China (51974091) and the Natural Science Foundation of Heilongjiang Province (LH2019E021). |
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