Static structure of liquid alloys of alkali metals

Abstract

Abstract The transferability of Fiolhais et al. (Phys. Rev. B 51 (1995) 14001; 53 (1996) 13193(E)) pseudopotential to liquid alloys is assessed. Molecular dynamics simulations are performed to predict the static structure of Na–K, Na–Cs, and K–Cs alloys at equiatomic composition. Comparison with experimental results confirms the ability of the so-called individual version of the potential to be used in the case of alloys of alkali components. The partial structure functions, experimentally unreachable, are presented and the behaviours of each system are discussed.