Molecular dynamics study on the formation of self-organized core/shell structures in the Pb alloy at the nanoscale

Tao Li,Hui Li,Jie Li,Yunrui Duan,Zhichao Wang

doi:10.1039/c7ra11586e

Abstract

An abnormal self-organized core/shell structure is formed in the liquid Al–Pb alloy, which can be controlled by confined conditions.

Highlights

Great efforts have been devoted to studying the liquid structure because of its fundamental scienti c importance and engineering application potential
Liquid–liquid transition (LLT), especially the rst-order transitions between two liquid states characterized by different local structures, has attracted signi cant attention and research activity[1,2,3,4,5] since it has a counter-intuitive nature and is contradictory to the common opinion that there is only one liquid state for a singlecomponent liquid
The C–C interaction is modeled by an adaptive intermolecular reactive empirical bond order (AIREBO) potential.[42,43]

Summary

Introduction

Great efforts have been devoted to studying the liquid structure because of its fundamental scienti c importance and engineering application potential. The phenomenon of phase separation is found in liquid alloys and very common in numerous materials including cyclohexanol–methanol, succinonitrile–water, and oil–water systems[9] and polymers.[10,11]. This phenomenon has attracted signi cant attention because of its importance in physical and chemical research. Molecular dynamic (MD) simulations were performed to study the phase separation process and the structural evolution of liquid Al–Pb alloys at various compositions and temperatures. Our study would provide more details about the formation and control of the phase-separated structure on the order of nanoscale and guidance for fabricating these kinds of materials

Models and methods

Results and discussion

Findings

Conclusion