Segregation of Si and Mg at Fe(110)/Al(110) Interface  

作　　者：王洪金 苏旭平 WANG Jianhua 孙顺平 WANG Bin JIANG Yong WANG Hongjin;SU Xuping;WANG Jianhua;SUN Shunping;WANG Bin;JIANG Yong(Jiangsu Key Laboratory of Material Surface Science and Technology,Changzhou University,Changzhou 213164,China;Jiangsu Key Laboratory of Advanced Materials Design and Additive Manufacturing,Jiangsu University of Technology,Changzhou 213001,China;School of Materials Science and Engineering,Central South University,Changsha 410083,China)

机构地区：[1]Jiangsu Key Laboratory of Material Surface Science and Technology,Changzhou University,Changzhou 213164,China [2]Jiangsu Key Laboratory of Advanced Materials Design and Additive Manufacturing,Jiangsu University of Technology,Changzhou 213001,China [3]School of Materials Science and Engineering,Central South University,Changsha 410083,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2023年第3期659-664,共6页武汉理工大学学报（材料科学英文版）

基　　金：the National Natural Science Foundation of China(No.51871030);the Higher Education Science Foundation of Jiangsu Province of China (No.17KJA430006)。

摘　　要：The interface structure and electronic properties of Fe(110)/Al(110) are investigated by the first-principles plane-wave pseudopotential method. The interface segregation position of Si and Mg is determined, and the effect of Mg and Si on the interface binding of Fe(110)/Al(110) is analyzed by combining the work of separation and charge density. The results show that the Fe(110)/Al(110) interface energy of FeHollow coordination is smaller and the interface structure is more stable. The Fe(110)/Al(110) interface separation surface in the form of Fe-Hollow coordination appears at the sub interface layer on the side of Al(110)near the interface. The interface structure of Mg and Si segregation is similar to that of undoped alloy elements.The calculations also suggest that Mg and Si segregate on the Al(110) side of the interface and occupy the Al lattice on the Al(110) side. The segregation of Mg and Si elements will reduce the interface binding, primarily because the Fe-Si bond and Fe-Mg bond are weaker than Fe-Al bond.

关 键 词：Fe(110)/Al(110) interface structure works of separation FIRST-PRINCIPLES 

分 类 号：TB331[一般工业技术—材料科学与工程]