The morphology transition mechanism from icosahedral to decahedral phase during growth of nanoclusters

TL;DR

This study uses molecular dynamics simulations to uncover the universal mechanism behind the morphology transition from icosahedral to decahedral phases in copper nanoclusters during growth, highlighting the roles of diffusion and structural distortions.

Contribution

It proposes a detailed kinetic and thermodynamic model explaining the solid-solid transition mechanism in nanoclusters, emphasizing the influence of diffusion and growth conditions.

Findings

Formation of distorted nanoclusters influences phase stability.

Fast diffusion suppresses the morphology transition.

A universal transition mechanism is identified.

Abstract

The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and thermodynamics of the process. A universal mechanism of a solid-solid transition, from icosahedral to decahedral morphology in nanoclusters, is proposed. We show that a formation of distorted NC during the growth process with islands of incoming atoms localized in certain parts of the grown particle may shift the energy balance between Ih and Dh phases in favour of the latter leading to the morphology transition deep within the thermodynamic stability field of the former. The role of diffusion in the morphology transition is revealed. In particular, it is shown that fast diffusion should suppress the morphology transition and favour homogeneous growth of the nanoclusters.