Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr

TX Yang and XJ Han and W Li and XH Chen and P Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112480 (2023).

DOI: 10.1016/j.commatsci.2023.112480

A new binary Al-Zr angular dependent potential (ADP) is developed with force-matching method based on the ab initio reference data. The potential can predict the accurate properties for pure Al, such as lattice constant, elastic constants, point defects, especially the melting point. It can also ensure that the L12-Al3Zr crystal is in solid state when the Al crystal is in liquid state. The interfacial stability (work of adhesion, Wad) of Al/ L12-Al3Zr interfaces calculated with this potential agrees well with the first-principles' results. The initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr crystal was studied with molecular dynamics based on this potential. Liquid Al atoms preferred to nucleate on the AlZr-terminated L12-Al3Zr(1 0 0) surface, due to the fact that there is only one stable adsorption site for Al atoms on this surface. The growth behavior of liquid Al atoms is decided by the orientation of L12-Al3Zr crystal surface.

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