Sluggish mobility and strong icosahedral ordering in Mg–Zn–Ca liquid and glassy alloys

Abstract The dynamic properties and atomic configuration of Mg, Mg–Zn, Mg–Zn–Ca and Mg–Zn–Ca–Cu liquid and solid systems were comprehensively studied using ab initio molecular dynamics calculation. The viscosities of an Mg–Zn–Ca alloy were measured from 700 K to 960 K. It was found that Zn and Ca in Mg liquid induce remarkable slowing down of atoms, but Cu acted as a stimulus to the diffusion. Icosahedral short-range orders are most dominant in Mg–Zn–Ca alloys in view of the existence of a majority of 1551 type of bond pairs, 〈0, 0, 12, 0〉 type of Voronoi polyhedra. Icosahedral medium-range orders can be formed in Mg–Zn–Ca alloys by the perfect icosahedra via the linkage of vertex-, edge-, face- and intercross-shared atoms. It is suggested that the high glass forming ability of Mg–Zn–Ca alloys is essentially related to the sluggish mobility and strong icosahedral short- and medium-range ordering in the undercooled liquid.