First-principles study for quasi-static growth model in FeAl intermetallic based on Wulff cluster model

In order to investigate the structure of FeAl mesoscopic crystals segregating in liquid state alloys, we have determined their equilibrium structures (Wulff shape) based on the Wulff cluster model. For non-stoichiometric surface terminations, the chemical environment is taken into account through the chemical potential of the constituents. In this case, different cluster shapes change as a function of the chemical environment. In order to model the growth process in more detail, we propose a quasi-static growth model based on the sequential addition of (sub-)monolayers in the most favorable surface directions. Thus, a sequence of different Wulff shapes results in the growth process, as illustrated for the FeAl intermetallic compound. This model is proved preliminarily by calculating the concentration trend of Al/Fe atoms on both Al-terminated and Fe-terminated surfaces, and by simulating the most stable layer adsorbed on these two surfaces. This model might be helpful in analyzing the growth processes including nucleation barriers during nucleation processes theoretically.