Shell-resolved melting kinetics of an icosahedral cluster

TL;DR

This study uses molecular dynamics to analyze shell-specific melting behavior in a 147-atom Lennard-Jones cluster, revealing a multi-stage process involving vertex migration and surface to core melting.

Contribution

It provides a detailed shell-resolved kinetic analysis of melting in a closed-shelled cluster, highlighting discrete stages and continuous melting dynamics.

Findings

Surface melting involves vertex atom migration.

Melting occurs in three major stages.

Continuous melting from surface to core observed.

Abstract

Molecular dynamics calculations of the fluctuation of bond vibration revealed the shell-resolved kinetics of surface melting of closed-shelled cluster containing 147atoms with Lennard-Jones type interaction. It is found that the surface melting is imitated by the migrating of the vertex atoms and the melting process can be divided into three major stages, i.e., vertex migrating, surface melting, and general melting. Although the melting process of the LJ147 cluster could be divided into discrete stages of shell-by-shell surface melting, in general, there is still a continuous process of melting from the surface to the core interior.