The Formation Criteria of LPSO Phase in Type I LPSO Mg-Y-X Alloy from the Perspective of Liquid-Solid Correlation

The formation criteria of the LPSO phase are important for the design of long-period stacking-ordered (LPSO) Mg alloys. This work focuses on Type I LPSO Mg-Y-X alloys and attempts to explore the formation criteria of the LPSO phase from the perspective of liquid-solid correlation. With the aid of ab-initio molecular dynamics simulation, liquid Mg-Y-X alloys are investigated to obtain the common liquid characteristics from the reported Type I LPSO Mg-Y-X alloys. Following the liquid characteristics, a new Type I LPSO alloy, i.e., Mg-Y-Au, is experimentally confirmed. The discovery of a new Type I LPSO alloy supports liquid-solid correlation, and hence, the formation criteria of the LPSO phase in Type I LPSO alloys can be developed based on the common liquid characteristics of Type I LPSO Mg-Y-X alloys as follows: X should result in the reduction in equilibrium volume and cohesive energy; Y should repulse Y and be attracted by both Mg and X, and X should be repulsed by both Mg and X; X should enhance the threefold and fourfold symmetries and weaken the fivefold and sixfold ones so that the local structural symmetries are distributed close to liquid pure Mg.