First-principles studies of liquid lithium under pressure.

Effects of compression on the structural and electronic properties of liquid lithium are investigated with first-principles molecular dynamics calculations. Within a large pressure range up to 60 GPa, along isotherms from 600 to 1000 K, several structural transformations were found. The liquid structures at high pressure are found to be not sensitive to the temperature within this range. It is shown that the radial distribution functions broadly resemble the corresponding solid phases, particularly at low pressures. The evolution of the electronic structure under pressure also shows a remarkable similarity to the underlying solid. However, detailed analyses of the temporal liquid inherent structures show that the instantaneous short-range order may differ significantly from the underlying known solid phase.