Journal of Chemical Physics, Vol.111, No.11, 5067-5072, 1999
Homocoordination preference in NaCs and LiNa liquid alloys by first principles molecular dynamics
We present structural and dynamics results based on Hellman-Feynman molecular dynamics for the liquid phase of the NaCs alloy at two Na concentrations (c(Na)=0.6 and 0.8) and for the Li0.61Na0.39 zero alloy at two temperatures (T=590 K and 690 K). For NaCs the calculated structure factor S(k) is in very good agreement with data from neutron scattering experiments and the partial structure factors are compared to semiexperimental, theoretical and classical molecular dynamics predictions. We predict similar values for the self-diffusion coefficients of Na and Cs atoms in the Na0.6Cs0.4 alloy. For LiNa the concentration-concentration structure factor is in good agreement with experimental data and our results for the dynamics are compared with data from classical molecular dynamics simulations.