氯离子环境中掺杂元素对氧化铝表面腐蚀影响的第一性原理研究  

First-principles Study on Influence of Doping Elements on Surface Corrosion of Alumina in Chloride Ion Environment

作　　者：祖武杰 史文[1,2] 董瀚[1,2] 王洋 ZU Wujie;SHI Wen;DONG Han;WANG Yang(School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai 200444, China;School of Computer Engineering and Science, Shanghai University, Shanghai 200444, China)

机构地区：[1]上海大学材料科学与工程学院,上海200444 [2]上海大学省部共建高品质特殊钢冶金与制备国家重点实验室,上海200444 [3]上海大学计算机工程与科学学院,上海200444

出　　处：《上海金属》2021年第5期107-112,共6页Shanghai Metals

摘　　要：铝合金表面改性是提升其耐氯离子腐蚀性能的有效途径,不同合金元素对耐蚀性的影响有差别。采用基于密度泛函理论的第一性原理方法,研究了氯离子环境中Ga和Sn对Al_(2)O_(3)表面Cl原子吸附行为的影响,并结合电荷和结构分析等讨论了掺杂元素对Al_(2)O_(3)耐蚀性的影响。结果表明:Ga和Sn不改变Cl原子在Al_(2)O_(3)表面最稳定的吸附状态,Ga掺杂在一定程度上提高了表面耐Cl-腐蚀性能,而Sn掺杂降低了表面耐Cl-腐蚀性能。电子结构分析表明,掺杂元素对表面Cl原子吸附行为的影响主要是通过改变表面原子p能带的分布来实现的。Surface modification of aluminum alloy is one of the effective ways to improve its resistance to chloride ion erosion,and different alloy elements have different effects on corrosion resistance.The influence of Ga and Sn on the adsorption behavior of Cl atoms on the surface of Al2O3 was studied by using the first principle method based on density functional theory,and the influence of doping elements on the corrosion resistance of Al2O3 was discussed by combining the charge and structure analysis.The results showed that Ga and Sn did not change the most stable adsorption state of Cl atoms on the surface of Al_(2)O_(3),the Ga-doping improved the resistance of surface to chloride ion erosion to a certain extent,while the Sn-doping reduced resistance of surface to chloride ion erosion.The electronic structure analysis showed that the influence of doping elements on the adsorption behavior of Cl atoms was mainly realized by changing the distribution of p band of surface atoms.

关 键 词：氧化铝 掺杂元素 耐腐蚀性能 第一性原理 氯离子 

分 类 号：TG172.31[金属学及工艺—金属表面处理]