Kinetic Monte Carlo Model of Breakup of Nanowires into Chains of Nanoparticles

TL;DR

This paper presents a kinetic Monte Carlo model to study nanowire breakup into nanoparticles, capturing dynamical features and lattice effects not explained by classical continuum theories.

Contribution

The study introduces a kinetic Monte Carlo approach that reveals non-liquid-jet behaviors and lattice orientation dependence in nanowire breakup, extending understanding beyond traditional continuum models.

Findings

Observation of long-lived dumbbell fragments

Confirmation of lattice-orientation dependence

Snapshots of nanowire breakup dynamics

Abstract

A kinetic Monte Carlo approach is applied to studying shape instability of nanowires that results in their breaking up into chains of nanoparticles. Our approach can be used to explore dynamical features of the process that correspond to experimental findings, but that cannot be interpreted by continuum mechanisms reminiscent of the description of the Plateau-Rayleigh instability in liquid jets. For example, we observe long-lived dumbbell-type fragments and other typical non-liquid-jet characteristics of the process, as well as confirm the observed lattice-orientation dependence of the breakup process of single-crystal nanowires. We provide snapshots of the process dynamics, and elaborate on the nanowire-end effects, as well as on the morphology of the resulting nanoparticles.