Abstract
The valence electron structure, bond energy, and cohesive energy of Mg, Zr, and α-Mg containing Zr, and α-Zr containing Mg crystals were calculated using the empirical electron theory of solids and molecules (EET). The calculation results show that the bond and cohesive energies of Zr were much greater than those of Mg, so Zr particles could precipitate ahead of α-Mg in general magnesium alloy melts or insoluble Zr particles exist when the magnesium melt temperature is relatively low. The bond energy of α-Zr decreases with the increase in Mg content; therefore, at the end of the growth of Zr particles, the remaining Zr atoms in the melt exist in the form of Mg-Zr clusters. In order to reduce the surface energy of Zr particles, the outer surface of Zr particles tends to terminate with a Zr-Mg atomic layer, that is, a stable two-dimensional Zr-Mg atomic layer is formed first on the (0001) crystal surface of the outermost surface of Zr particles. Furthermore, on the basis of the calculated results, a complementary criterion to the edge-to-edge model of heterogeneous nucleation is also proposed. {ure and single Zr particles cannot become the heterogeneous nucleus of α-Mg, but when there is an atomic layer of two-dimensional Zr-Mg on its surface, the nucleation of particles can be activated. Mg atoms in the liquid phase preferentially attach to the Zr-Mg/Mg-Zr atomic layer on the surface of Zr particles to grow and form a stable ordered structure, which lastly transforms Zr particles into efficient heterogeneous cores.