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.
Highlights
Understanding the structures and properties of disordered systems such as metallic glasses or liquids has been one of the most challenging subjects in condensed matter physics.1–5 Temperature effects by means of heating or cooling are usually employed to investigate the structure–property relationship of the liquid structures
The pressure-induced polyamorphisms in the lanthanide-based metallic glasses were attributed to the electronic structure inheritance of the 4f -orbitals in the lanthanide elements
The results show that the liquid gold structures undergo a continuous liquid–liquid transition upon compression
Summary
Understanding the structures and properties of disordered systems such as metallic glasses or liquids has been one of the most challenging subjects in condensed matter physics. Temperature effects by means of heating or cooling are usually employed to investigate the structure–property relationship of the liquid structures. Understanding the structures and properties of disordered systems such as metallic glasses or liquids has been one of the most challenging subjects in condensed matter physics.. First-principles molecular dynamics (FPMD) calculation can provide detailed microstructural information and help understand the behaviors of the disordered systems under pressure.. Pressure-induced polyamorphisms have been observed in many disordered systems.. Considering the structural similarity between the liquid structure and the quenched glasses, understanding the structure and properties of liquids under pressure may help us understand the quenched glasses and vice versa. The pressure-induced polyamorphisms in the lanthanide-based metallic glasses were attributed to the electronic structure inheritance of the 4f -orbitals in the lanthanide elements.. The 4f -orbital delocalization under pressure results in the first-order liquidto-liquid transition in cerium melt.. The pressure-induced polyamorphisms in the lanthanide-based metallic glasses were attributed to the electronic structure inheritance of the 4f -orbitals in the lanthanide elements. The 4f -orbital delocalization under pressure results in the first-order liquidto-liquid transition in cerium melt. The pressure-induced polymerizations from 2-coordinated C to 4-coordinated C were found in both CO2 crystalline solid and its melt. Apparently, the structural transformation in the liquid would affect the dynamic properties
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