Material Corrosion Integrated Calculation and Data Application
Chaofang Dong, Yucheng Ji, Dihao Chen, Menglin Li, Xiaogang Li
Innovation Center for Materials Genome Engineering, Key Laboratory for Corrosion and Protection (MOE), Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, China
EXTENDED ABSTRACT: In national strategies such as the “Belt and Road” initiative and “transportation power”, the advanced material is the key and the safety service is the guarantee. Corrosion of metal is a decisive factor for the reliability and durability of engineering equipment and facilities. The economic loss caused by corrosion accounts for 3.34% of China’s GDP. The characteristics of diverse material types, complex service environments and changeable interface conditions have brought difficulties and challenges to corrosion theory research. Big data technology in material genetic engineering is used to solve the above problems, which provides support and service for accelerating the development of new corrosion-resistant materials.
This paper reviews the latest developments of the first-principles, molecular dynamics, phase field and finite element methods in corrosion research. The evaluation of environmental corrosion sensitivity of materials and the design of corrosion-resistant alloys can be carried out by calculating the E-pH diagrams, work function or band gap data. In this paper, taking the calculation of iron in a corrosive medium containing chlorine as an example, the pourbaix diagrams of Fe -Cl- -H2O with different Cl- concentrations have been constructed based on the first-principles chemical potentials of solids and experimental chemical potentials of ions. Furthermore, considering the dynamic influence of the electric field in passive films on the diffusion and migration of ions, and the effect of the electronic properties of the passive film on the corrosion resistance, a passivation model for metallic iron and α-Fe2O3 has been constructed. Then, the relationship equations between the pitting potential and the characteristics of the passive film, solution environment have been derived. The surface pH has been researched using NH3 as the molecular probe and NaCl. It is found that Cr, Mo, N in the passive film decreases the surface acidity and increases the flat band potential, which reduces the chemical adsorption of Cl- (Lewis base) and the electrostatic adsorption of Cl-. The corrosion calculation results illustrate the mechanism of alloying elements improving pitting resistance equivalent PREN value of stainless steel, which can be used in the design and development of new stainless steel.
Dr. Chaofang Dong,. is a professor at the Institute for Advanced Materials and Technology (IAMT), Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing. She is also the associate director of the National Materials Corrosion and Protection Data Center and the Key Laboratory of Corrosion and Protection of the Ministry of Education. Dr. Chaofang’s research interests are focused on the study of metal corrosion and protection. Dr. Chaofang’s cutting-edge research contributions include multi-scale simulation, computation, and micro-mechanism analysis of corrosion. This allows for an understanding of the fundamentals of thermodynamics, diffusion, the electronic structure of the surface and their impacts on metal corrosion processes. Her main achievements are in the field of corrosion control mechanisms and its engineering applications This includes the development of a data-driven rational design strategy, and engineering a robust “simulation analysis- experimental validation- engineering demonstration” pathway for the development of corrosion-resistant metals.