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. 

历经数十年研究，反应堆合金材料的腐蚀问题与腐蚀行为已得到充分认知，但反应堆材料腐蚀领域仍存在诸多尚未阐明的难题，涵盖运行工况下反应堆材料的临界腐蚀过程、单一因素在腐蚀进程中的作用，以及极端环境中新型材料腐蚀行为的预测。基于量子力学的密度泛函理论（density functional theory）可在极短时间内精准预测原子的运动过程与相关能量变化，近年来，该理论已成为研究反应堆合金材料腐蚀过程的重要辅助手段，可助力解决上述难题。本文分为两个部分展开综述：第一部分对密度泛函理论进行介绍，涵盖其理论基础、发展历程与主流计算软件；第二部分综述密度泛函理论在反应堆合金材料腐蚀领域的研究现状，包括水冷堆（water-cooled reactor）、液态金属堆（liquid-metal-cooled reactor）及熔盐堆（molten salt reactor）环境下反应堆合金材料表面的吸附、解离、结合与内部扩散过程。