【摘要】 利用第一性原理模拟计算腐蚀时，不仅需要考虑材料自身结构、成分和表面特性的影响，还要考虑腐蚀环境的特征，所以相比于材料其他领域的计算难度非常大。本文综述了近十年来密度泛函理论计算材料腐蚀的研究进展。首先介绍了利用部分密度泛函理论计算相关参数在腐蚀研究的应用，解释了两者之间的联系和相关性。然后总结了电化学腐蚀中电位和电流的密度泛函理论求解方法，实现原子尺度到宏观尺度的衔接，建立了跨尺度计算与模拟框架。旨在能够通过密度泛函理论计算准确地描述腐蚀过程，做到理论和实验的紧密结合。更多还原

【Abstract】 When simulating corrosion using first-principles calculations, it is essential to consider not only the influence of the structure, composition, and surface properties of materials but also the characteristics of the corrosion environment. This makes such calculations significantly more challenging compared to computations in other materials science domains. This paper reviews the progress in density functional theory(DFT) calculations for material corrosion over the past decade. It first introduces the application of partial density functional theory to calculate relevant parameters in corrosion research, explaining the connection and correlation between the two. Subsequently, it summarizes density functional theory methods for solving potential and current in electrochemical corrosion, achieving a connection between the atomic and macroscopic scales and establishing a cross-scale computational and simulation framework. The aim is to accurately describe the corrosion process through density functional theory calculations, thereby achieving a close integration of theory and experiment.更多还原