Physicochemical nature of iron oxidation in a damp atmospheric condition

作     者：Tongyan PAN Yunping XI 

作者机构：Department of Civil Engineering School of Engineering Catholic University of America 620 Michigan Avenue N.E. Washington DC 20064 USA Department of Civil Environmental and Architectural Engineering College of Engineering and Applied Science University of Colorado at Boulder Boulder CO 80303 USA 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2011年第24卷第6期

页      面：415-422页

核心收录：

学科分类：080801[工学-电机与电器] 0808[工学-电气工程] 08[工学] 081402[工学-结构工程] 081304[工学-建筑技术科学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0813[工学-建筑学] 0814[工学-土木工程] 

主　　题：Iron oxidation Quantum mechanics Atomistic modeling Damp atmospheric condition 

摘      要：The surface oxidation patterns of iron or low-carbon steels are critical to their life when serving in typical damp environments. An accurate determination of the oxidation pattern entails tracking the iron atoms oxidized at the iron/steel-moisture interface. Using a quantum chemistry-based force field that is capable of simulating chemical reactions, this paper studies the process of iron oxidation under a typical moist condition. The oxidation of iron surface was found to be highly thermodynamic and dependent on the availability of reactants. A triplex structure was formed at the end of a three-stage oxidation process to reduce the overall oxidation speed. The results from this study shed light on the atomistic mechanism of iron oxidation; therefore can be used to guide the protection of general ferrous-based iron/steel structures.