Thermal instability of decahedral structures in platinum nanoparticles

TL;DR

This study uses molecular dynamics simulations to investigate how decahedral platinum nanoparticles undergo structural transitions to fcc during heating, revealing melting and recrystallization processes before melting.

Contribution

It provides new insights into the thermal stability and transition mechanisms of decahedral platinum nanoparticles through detailed simulation analysis.

Findings

Decahedral to fcc transition occurs before melting.

Transitions involve melting of decahedral structure and recrystallization.

Structural transitions happen during phase coexistence.

Abstract

We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in the particles prior to melting. The transitions take place during phase coexistence and appear to occur via melting of the decahedral structure and subsequent recrystallisation into the fcc structure.