Interface structure of α-Mg/14H-LPSO: First-principles prediction and experimental study

The interfacial structure of the α-Mg/14H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging and first-principles calculations of density-functional theory. Eleven possible interfacial models were constructed according to the different terminations of the LPSO phase, and the corresponding interfacial energies were calculated, from which the four most stable structures (Ter1-MgY-hollow, Ter2-Zn-hollow, Ter3-MgYII-hollow and Ter4-Mg-bridge) were obtained. The interfacial phase diagrams related to the Y chemical potentials were obtained from the calculations, and the most stable interfacial structure was evaluated. Ter1-MgY-hollow and Ter2-Zn-hollow have the lowest interfacial energies in the range of −0.7 eV < Δμ_Y < −0.6 eV, where fluctuating change of state is the minimized and the interface is the most stable. The separation work of the two models was calculated to predict the bonding strength of the structures at both ends of the interface. The calculation results show that the maximum interfacial separation work is 1.45 J/m² for the interface model of α-Mg and 14H-LPSO phase structure with Ter2-Zn-hollow termination.