Solute-solute interactions and their impacts on solute co-segregation and interfacial cohesion of{1012}twin boundary in zinc

作     者：Zhifeng Huang Jian-Feng Nie Zhifeng Huang;Jian-Feng Nie

作者机构：Department of Materials Science and EngineeringMonash UniversityMelbourneVIC 3800Australia 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2023年第138卷第7期

页      面：117-128页

核心收录：

学科分类：08[工学] 0806[工学-冶金工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：The authors acknowledge the financial support from the Australian Research Council(No.DP190102373) This work was supported by computational resources provided by the Australian Gov-ernment through National Computational Infrastructure(Raijin)and Pawsey supercomputing centre(Magnus)under the National Computational Merit Allocation Scheme(NCMAS). 

主　　题：Zinc alloys Twin boundary Solute-solute interaction Co-segregation Interfacial fracture 

摘      要：Interactions of solute atoms in biodegradable zinc alloys and their effect on alloy mechanical properties have been less investigated.In this work,the interactions between the common solutes(Li,Mg,Mn,Cu,and Ag)used in the biodegradable Zn alloys,including a solute-solute pair with the same element or with two different elements,are investigated based on first-principles calculations.It is found that the energetically favorable configuration is the third nearest-neighboring for most solute-solute pairs in the bulk lattice because of the relatively strong electronic interaction between solute and Zn atoms or the relatively small local elastic deformation associated with the configuration.Considering that interfacial cleavage is a key fracture mode of zinc,the segregation ability of these solutes and their effect on the{1012}twin boundary cohesion are also examined.The result shows that Li tends to fully occupy its preferred site in the twin boundary,while Mg,Mn,Cu,or Ag has a concentration limitation in the twin boundary.The twin boundary cohesion can be significantly enhanced by the segregation of Mn,followed by Cu and Ag,because of the contribution of their d states close to the Fermi level.Furthermore,the co-segregation ability of two solute atoms in the twin boundary increases with increasing the binding tendency of these two solute atoms in the boundary.Mn and Li or Mg show a relatively strong co-segregation ability in the twin boundary.Adding Mn to Zn-Li or Zn-Mg alloys can significantly enhance the resistance to fracture of twin boundaries.