The Energetics and Topology of Grain Boundaries in Magnesium: An Ab Initio Study

First principles calculations were carried out on six different grain boundaries with complex, non-symmetrical, crystallography’s. Solute species (Gd and Zn) were placed in multiple locations to investigate their effect on the boundary energetics. The grain boundaries were found to have an intrinsic grain boundary energy, and this energy was not markedly affected by the solute concentration at the boundary. However, the work of separation (WSEP) was very sensitive to grain boundary chemistry. Boundaries of higher disorder were found to be more sensitive to boundary chemistry and showed higher values of WSEP and in the case of Gd, were more sensitive to solute concentration at the boundary. No correlation between the boundary behaviour and crystallography could be found, apart from the over-riding conclusion that all six boundaries showed markedly different behaviours, and the effect of solute on each were unique.