Coexistence of monatomic and diatomic molecular fluid character in liquid gallium

Abstract

We have performed an ab initio molecular-dynamics simulation of liquid Ga at high temperature (1000 K). Our results are in good agreement with scattering data and with Knight-shift experiments. A remarkable feature of our findings is the coexistence in the liquid state ofmetallic and covalent characters. Covalency manifests itself in the appearance of very short-livedGa-Ga bonds, which represent remnants in the liquid of the crystalline form a-Ga. We set up atwo-fluid scheme which can be used for the analysis of fluids where metallic and covalentcharacters coexist. © 1993 IOP Publishing Ltd.