Atomic clustering in liquid Al3Li: An orbital free ab initio study

Abstract We report the results of an orbital free ab initio molecular dynamics simulation of the structure and some dynamic properties of liquid Al 3 Li at T = 1000 K, using 1000 particles and averaging over a total of 21 ps. The structure factors show a clear prepeak at a very small wavenumber, ≈0.5 A −1 , suggesting the presence of large clusters in the alloy. The analysis of the distribution of coordination numbers suggests the presence of two types of Li atoms, giving some support to a model of clusters swimming on a ‘normal’ alloy, proposed in the literature for Tl-rich liquid Cs–Tl alloys.