电子理论在材料腐蚀氧化方面研究的应用

Application of electronic theory in material corrosion and oxidation

材料的腐蚀和氧化涉及国民生产的各个领域,不仅造成巨大经济损失,还可以产生各种危害,因此提高材料的抗腐蚀氧化能力一直是材料科学工作者的目标。要想达到这一目标,必须弄清材料腐蚀氧化机理。电子理论是研究各种现象和过程机理的有效手段。介绍了密度泛函理论(DFT)、实空间的连分数方法(Recur ssion)和从头算方法,综述了电子理论在材料腐蚀氧化领域应用取得的成果和最新的进展。随着计算技术的提高及电子理论的完善、电子理论研究一定会为高性能抗腐蚀高抗的合金的设计起到更有效的指导作用。

The corrosion and oxidation of materials are involved in various areas of the national production.It causes enormous economic losses not only,but also produce a variety of hazards.So,improving the corrosion resistance and oxidation resistance of materials has always been a goal of materials scientists.To achieve this goal,we must clarify the corrosion and oxidation mechanisms of materials.Electron theory is an effective way to study mechanisms of various phenomena and processes.This article describes the Density Functional Theory（DFT）,recurssion and abinitio methods,and summarizes the latest progress and achievement of the electron theories in field of materials corrosion and oxidation.With the improvement of computing technology and the electronic theory,electron theories will play more effective role in guiding the design high-performance alloy of anti-oxidation and anti-corrosion.