A First-principles Study on the Adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg_(2)Y Interface  

作　　者：Yunxuan Zhou Wenjun Tian Quan Dong Hailian Wang Jun Tan Xianhua Chen Kaihong Zheng Fusheng Pan 

机构地区：[1]College of Materials Science and Engineering,National Engineering Research Center for Magnesium Alloys,Chongqing University,Chongqing 400044,China [2]State Key Laboratory of Mechanical Transmission,Chongqing University,Chongqing 400044,China [3]Institute of New Materials,Guangdong Academy of Sciences,Guangzhou 510650,China

出　　处：《Acta Metallurgica Sinica(English Letters)》2024年第3期537-550,共14页金属学报（英文版）

基　　金：supported by the National Natural Science Foundation of China (No.52225101);the Central Universities of China (2021CDJQY-040);the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006);the Independent Research Project of State Key Laboratory of Mechanical Transmissions (SKLMT-ZZKT-2022Z01,SKLMT-ZZKT-2022M12);the Chongqing Special Project of Science and Technology Innovation of China (cstc2021yszx-jcyj0007).

摘　　要：The interfacial microstructures and configurations directly affect the comprehensive properties of the composites,but their interfacial adhesion mechanism is complicated to expound by experimental methods.In this work,based on the stacking sequence of the Mg/Mg_(2)Y interface models,nine different Mg/Mg_(2)Y interface configurations with top site,bridge site,and hollow site(HCP)under Mg1,Mg_(2),and Y terminations were successfully constructed and systematically explored by first-principles calculations.The results showed that the Mg_(2)Y(0001)surface with Y termination is the most stable when the yttrium chemical potential()is less than-1.09 eV;otherwise,Mg_(2)Y(0001)surface with Mg1 termination is the most stable.The seven-layer Mg(0001)and eleven-layer Mg_(2)Y(0001)slabs are employed to reflect the bulk-like interior properties.Additionally,the Mg(0001)/Mg_(2)Y(0001)with the Y-HCP stacking has the largest interface thermodynamic stability with the value of 2.383 J/m^(2) in all interface configurations owing to its largest work of adhesion.In addition,the interfacial energy of Y-HCP stacking is significantly smaller than those of Mg1-HCP when is approximately less than-0.55 eV,showing that it is more stable.The thermodynamic stability of Mg/Mg_(2)Y with Y-HCP is due to Mg-Y chemical bonds formed between Mg and Y atoms.Lastly,the Mg/Mg_(2)Y interfaces are strong interfaces based on the Griffith fracture theory.

关 键 词：Mg/Mg_(2)Y interface Interface stability Work of adhesion Electronic structure First-principles calculations 

分 类 号：TB34[一般工业技术—材料科学与工程]