Investigation on MgSb/MgSi Heterogeneous Nucleation Interface Using Density Functional Theory.

In this study, the cohesive energy, interfacial energy, electronic structure, and bonding of MgSi (111)/MgSb (0001) were investigated by using the first-principles method based on density functional theory. Meanwhile, the mechanism of the MgSb heterogeneous nucleation potency on MgSi grains was revealed. The results indicated that the MgSb (0001) slab and the MgSi (111) slab achieved bulk-like characteristics when the atomic layers N ≥ 11, and the work of adhesion of the hollow-site (HCP) stacking structure (the interfacial Sb atom located on top of the Si atom in the second layer of MgSi) was larger than that of the other stacking structures. For the four HCP stacking structures, the Sb-terminated MgSb/Si-terminated MgSi interface with a hollow site showed the largest work of adhesion and the smallest interfacial energy, which implied the strongest stability among 12 different interface models. In addition, the difference in the charge density and the partial density of states indicated that the electronic structure of the Si-HCP-Sb interface presented a strong covalent, and the bonding of the Si-HCP-Mg interface and the Mg-HCP-Sb interface was a mixture of a covalent bond and a metallic bond, while the Mg-HCP-Mg interfacial bonding corresponded to metallicity. As a result, the MgSi was conducive to form a nucleus on the Sb-terminated-hollow-site MgSb (0001) surface, and the MgSb particles promoted the MgSi heterogeneous nucleation, which was consistent with the experimental expectations.