The ionic structure and the electronic states of liquid Li-Pb alloys obtained from ab initio molecular dynamics simulations

Ab initio molecular dynamics simulations are carried out for liquid Li0.8Pb0.2 and Li0.5Pb0.5 alloys to investigate the ionic structure and the electronic states. In our simulation, the existence of the 'chemical complex' Li4Pb is not found; rather, a salt-like ordering of Ph ions is seen in the liquid Li0.8Pb0.2 alloy. It is found from the calculated partial and total structure factors that this ordering leads to the characteristic behaviour of the total structure factor, which agrees well with the results of a neutron diffraction experiment. The composition dependence of the electronic states is explained on the basis of the ionic configuration. The tendency towards ionicity or charge transfer is seen in both liquid alloys, though the valence-electronic charge distribution is not so localized around the ions.