Journal of Chemical Physics, Vol.103, No.20, 9083-9090, 1995
Structure Features in Binary-Liquid Li-Tl Alloys
With the help of potential mapping techniques, molecular dynamics simulations have been performed to study the local structure features in binary liquid Li-Tl alloys. The generalized nonlocal model pseudopotentials have been chosen as the bases for our calculations. Both the bond orientational order and pair analysis approach have been adopted as the basic structural functions to examine the structure features in binary liquid Li-Tl alloys. In addition, bonded pairs with various symmetries, icosahedra, defective icosahedra, Frank-Kasper polyhedra, etc., formed in the Li-Tl alloys are examined in detail, and the relationship between the structure features and composition has been established. The results show that the distribution of attractive parts of the potentials play an important role in characterizing the Liquid structure. Finally, the results are discussed in detail.