Research status of density functional theory in corrosion of reactor alloy materials

After decades of research, the problems and behavior of the corrosion of reactor alloy materials are well known. However, some problems in corrosion of reactor materials have not been clarified, including the critical corrosion process of the reactor materials under operational conditions, the role of a single factor in the corrosion process, and the prediction of corrosion behaviors of new materials in extreme environments. The density functional theory, which is based on quantum mechanics, can accurately predict the motion process of atoms and the change in the relevant energy within a very short period. The density functional theory has become an important auxiliary method for investigating the corrosion process of reactor alloy materials in recent years and can help solve the above problems. In this paper, two parts are reviewed. The first part introduces the density functional theory and includes the theoretical basis, development process, and mainstream computing software. In the second part, the research status of the density functional theory in the corrosion of reactor alloy materials is reviewed, including the adsorption, separation, combination, and internal diffusion of the reactor alloy material surfaces in the environments of water-cooled reactor, liquid-metal-cooled reactor, and molten salt reactor.