Abstract
In order to improve the stability of Mg-Zn-Sn alloy interface, the adhesive strengths of Mg2Sn(001)/Mg(0001)/MgZn(001)interface and Mg2Sn(001)/Mg(0001)- Al/MgZn(001) interface doped with transition elements are discussed based on the density functional theory. The results show the transition elements can improve the stability of Mg2Sn(001)/Mg(0001)/MgZn(001) interface, excluding Cu and Zn, Pd, Ag and Cd atoms. The adhesive strength of Mg2Sn(001)/Mg(0001)-Al/MgZn(001) interface is slightly improved with Ti and Zr atom doped, while significantly improved with the Pd atom doped. In addition, the interface becomes unstable with the Cr atom doped. The increase in adhesive strength of the interface doped with transition elements is attributed to the decreased bond lengths. For Mg2Sn(001)/Mg (0001)-Al/MgZn(001) interface with Pd doped, the stronger covalent interactions between Al-Mg atoms and Pd and surrounding atoms are attributed to the hybridization of Al-s with Pd-s orbital and Al-p with Pd-p orbitals, which enhances the adhesive strength of interface.
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