Effects of minor addition of Al and Ag elements on the atomic structure and mechanical property of ZrCu-based metallic glasses

Abstract The atomic structure and mechanical property of Zr-Cu-based metallic glassy alloys with minor addition of Al and Ag elements were investigated via molecular dynamics simulations. The minor addition of Al or Ag can enhance the glass-forming ability (GFA) of Zr45Cu45Al10 and Zr45Cu45Ag10, but they have quite different effects on the microstructure and mechanical property. It is found that Al atoms tend to be separated and they are easier to bond with Cu atoms in Zr45Cu45Al10, while Ag atoms prefer to be located together in Zr45Cu45Ag10. The fraction of icosahedral cluster increases remarkably in Zr45Cu45Al10 and slightly in Zr45Cu45Ag10. Moreover, the compressive strength of Zr45Cu45Al10 increases while that of Zr45Cu45Ag10 decreases, which caused by the different bonding between the minor elements and Zr or Cu. These results are helpful to understand the effect of minor Al ang Ag elements on the properties of Zr-Cu-based MGs.