Phase transition process of Al/Al 3 Zr: study on growth and inhibition kinetics of Al 3 Zr

In this work, the growth kinetics of Al/Al3Zr(100) interface and the growth inhibition kinetics of Al/Al3Zr(100) interface by element microalloying were studied based on first principles. The research results indicate that near the Al/Al3Zr(100) interface, Zr atoms exhibit a significant horizontal self-migration trend, and when external conditions are met, they can spontaneously migrate to promote interface growth, with the same migration trend on both sides. Meanwhile, the Al3Zr(100) layer is the main region providing the Zr atomic source required for the growth of the Al/Al3Zr(100) interface. Micro alloying elements such as Sc, Ti, Y, Cu, Ag, and Si can enhance the stability of Al3(Zr, M) phase. Among them, the stability of Al3(Zr, M) phase is better when the Sc, Ti, and Y contents are 5 at.%, as well as when the Cu, Ag, and Si contents are 5, 10, and 20 at.%.