Melting curve of lithium from quantum molecular-dynamics simulations

The melting curve of lithium was computed using the Z-method microcanonical molecular-dynamics simulations for pressures up to 30 GPa. They show good agreement with the experimental and two-phase simulated results. The change of the melting line slope from positive to negative was predicted by the characteristic shape inversion of the Z curve at about 8.2 GPa. Through analyzing the static properties, we conclude that no liquid-liquid phase transition accompanies the occurrence of the melting line maximum, which is caused by the higher compressibility of the liquid phase compared to the solid phase. In addition, we systematically studied the dynamic and optical properties of lithium near the melting curve at critical superheating and melting temperatures. It was suggested that the spectra difference at critical superheating and melting temperature may be able to diagnose the homogeneous melting. Copyright (C) EPLA, 2011