Y. Senda et al., The ionic structure and the electronic states of liquid Li-Pb alloys obtained from ab initio molecular dynamics simulations, J PHYS-COND, 12(28), 2000, pp. 6101-6112
Ab initio molecular dynamics simulations are carried out for liquid Li0.8Pb
0.2 and Li0.5Pb0.5 alloys to investigate the ionic structure and the electr
onic states. In our simulation, the existence of the 'chemical complex' Li4
Pb is not found; rather, a salt-like ordering of Ph ions is seen in the liq
uid Li0.8Pb0.2 alloy. It is found from the calculated partial and total str
ucture 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 state
s is explained on the basis of the ionic configuration. The tendency toward
s ionicity or charge transfer is seen in both liquid alloys, though the val
ence-electronic charge distribution is not so localized around the ions.