First-Principle Investigation of the Interface Properties of the Core-Shelled L12-Al3M (M = Sc, Zr, Er, Y) Phase

The interface structure and segregation behavior of L12-Al3M (M = Sc, Zr, Er, Y) phases were investigated based on first-principles calculations. results showed that the order thermodynamically stable was Al3Zr/Al > Al3Sc/Al Al3Er/ Al Al3Y/Al. interfaces Al3Sc/Al3Zr, Al3Er/Al3Zr, Al3Y/Al3Er obtained negative interfacial energies low coherent strain favorable to form a clear interface. Zr atom tended segregate first atomic layer side Al/Al3Sc, Al/Al3Er, Al/Al3Y interfaces. driving effect Al3Y shows stronger than Sc Er atoms, whereas high energy hindered formation Al3Y/Al3Zr at accelerated core-shelled Al3Y/Al3Er. Furthermore, double Al3Y/Al3Er/Al3Zr discussed.