The microscopic structure and dynamics of liquid TixAl1-x alloys, together with pure liquid Ti and Al, were investigated. This gave the structural properties, including pair-correlation function, bond-angle distribution function, Voronoi indices and their composition dependence. The dynamic properties were also studied. The calculated pair-correlation function, bond-angle distribution function, and Voronoi indices suggested that the stoichiometric composition Ti0.75Al0.25 exhibited a different local structure order when compared with other concentrations. This helped to understand the appearance of a minimum diffusion coefficient at this composition. The results indicated that the mobility of atoms depended strongly upon their local atomic structure.

Molecular Dynamics Simulations on Local Structure and Diffusion in Liquid TixAl1-x Alloys. Xia, J.H., Liu, C.S., Cheng, Z.F., Shi, D.P.: Physica B, 2011, 406[20], 3938-41