A First-principles Study on the Adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg2Y Interface

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外文摘要：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/Mg2Y interface models,nine different Mg/Mg2Y interface configurations with top site,bridge site,and hollow site(HCP)under Mg1,Mg2,and Y terminations were successfully constructed and systematically explored by first-principles calculations.The results showed that the Mg2Y(0001)surface with Y termination is the most stable when the yttrium chemical potential(△µY)is less than-1.09 eV;otherwise,Mg2Y(0001)surface with Mg1 termination is the most stable.The seven-layer Mg(0001)and eleven-layer Mg2Y(0001)slabs are employed to reflect the bulk-like interior proper-ties.Additionally,the Mg(0001)/Mg2Y(0001)with the Y-HCP stacking has the largest interface thermodynamic stability with the value of 2.383 J/m2 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 △µY is approximately less than-0.55 eV,showing that it is more stable.The thermodynamic stability of Mg/Mg2Y with Y-HCP is due to Mg-Y chemical bonds formed between Mg and Y atoms.Lastly,the Mg/Mg2Y interfaces are strong interfaces based on the Griffith fracture theory.

外文关键词：

Mg/Mg2Y interfaceInterface stabilityWork of adhesionElectronic structureFirst-principles calculations

作者：

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

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作者单位：

College of Materials Science and Engineering,National Engineering Research Center for Magnesium Alloys,Chongqing University,Chongqing 400044,China

State Key Laboratory of Mechanical Transmission,Chongqing University,Chongqing 400044,China

Institute of New Materials,Guangdong Academy of Sciences,Guangzhou 510650,China

基金：

National Natural Science Foundation of ChinaCentral Universities of ChinaGuangdong Major Project of Basic and Applied Basic ResearchIndependent Research Project of State Key Laboratory of Mechanical TransmissionsIndependent Research Project of State Key Laboratory of Mechanical TransmissionsChongqing Special Project of science and Technology Innovation of ChinaJoint Lab for Electron Microscopy of Chongqing University and Analytical and Testing Center of Chongqing University

项目编号：

522251012021CDJQY-0402020B0301030006SKLMT-ZZKT-2022Z01SKLMT-ZZKT-2022M12cstc2021 yszxjcyj0007

出版年：

2024

DOI：

10.1007/s40195-023-01547-2

金属学报(英文版)

中国金属学会

金属学报(英文版)

CSTPCD

影响因子：0.77

ISSN：1006-7191

年,卷(期)：2024.37(3)

参考文献量74