TY - JOUR
T1 - Solute-solute interactions and their impacts on solute co-segregation and interfacial cohesion of {101¯2} twin boundary in zinc
AU - Huang, Zhifeng
AU - Nie, Jian-Feng
N1 - Funding Information:
The authors acknowledge the financial support from the Australian Research Council (No. DP190102373 ). This work was supported by computational resources provided by the Australian Government through National Computational Infrastructure (Raijin) and Pawsey supercomputing centre (Magnus) under the National Computational Merit Allocation Scheme (NCMAS).
Publisher Copyright:
© 2022
PY - 2023/3/1
Y1 - 2023/3/1
N2 - 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 {101¯2} 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.
AB - 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 {101¯2} 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.
KW - Zinc alloys
KW - Twin boundary
KW - Solute-solute interaction
KW - Co-segregation
KW - Interfacial fracture
UR - http://www.scopus.com/inward/record.url?scp=85143798002&partnerID=8YFLogxK
U2 - 10.1016/j.jmst.2022.07.051
DO - 10.1016/j.jmst.2022.07.051
M3 - Article
AN - SCOPUS:85143798002
SN - 1005-0302
VL - 138
SP - 117
EP - 128
JO - Journal of Materials Science and Technology
JF - Journal of Materials Science and Technology
ER -