Research on Grain Refinement of Sc and Zr Addition in an Al-Mg-Zn Alloy from Experiments and First-Principles Calculations

The effect of trace Sc and Zr on grain refinement of Al-5.0Mg-3.0Zn as-cast alloy was investigated by optical microscopy and scanning electron microscopy with EDS. The results indicated that the critical quantities of Sc and Zr for Al-Mg-Zn alloy to produce a significant refining effect were determined and the total mass fraction of Sc and Zr was not less than 0.27, and the mass fraction of Sc was more than 0.13. The average grain size of the as-cast alloy ranged from 30 to 44 μm. The as-cast microstructure refinement of the alloy was related to the number density of Al3(Sc, Zr) particles and the critical nucleation work of grains. Furthermore, based on first-principles calculations, the formation enthalpies of different Al3(Sc, Zr) particles and the interface stabilities have been theoretically discussed. The experimental phenomenon of increasing the particle number by the simultaneous addition of Sc and Zr was well explained. Thus, this investigation presented a better insight into the grain refining mechanism from experiments and theoretical calculations.