Structure and dynamical properties of liquid Au under pressure

Abstract

The structures and properties of disordered systems are very challenging in material science. In the present first-principles molecular dynamics study, the results show that the liquid gold at 2000 K undergoes a continuous liquid–liquid transition under pressure. The icosahedral short range order was found to be initially enhanced by compression and then started to decay and became less dominant. At 18 GPa, it was solidified and became a crystal. The present theoretical results provide a new perspective to understand the evolution of the atomic packing in liquid metals under compression and may be generalized for other disordered systems.