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] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

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 *** 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 *** 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 *** 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 *** 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 *** 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 ***,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 *** and Li or Mg show a relatively strong co-segregation ability in the twin *** Mn to Zn-Li or Zn-Mg alloys can significantly enhance the resistance to fracture of twin boundaries.