Alloy, Janus and core-shell nanoparticles: Numerical modeling of their nucleation and growth in physical synthesis

Abstract

While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially during synthesis methods involving physical approaches. In this work, we employ a very simple model of such complex systems using Lennard-Jones interactions and inert gas quenching. After demonstrating the ability of the model to well reproduce the formation of alloy, core-shell or Janus nanoparticles, we studied their temporal evolution from the gas via droplets to nanocrystalline particles. In particular, we showed that the growth mechanisms exhibit qualitative differences between these three chemical orderings. Then, we determined how the quenching rate can be used to finely tune structural characteristics of the final nanoparticles, including size, shape and crystallinity.

References in corpus (6)

• Structure identification methods for atomistic simulations of crystalline materials
• Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture I: The van Hove Correlation Function
• Scaling behavior in the $\beta$-relaxation regime of a supercooled Lennard-Jones mixture
• Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture II: Intermediate Scattering Function and Dynamic Susceptibility
• Bottom-up strategies for the assembling of magnetic systems using nanoclusters
• Structure diagram of binary Lennard-Jones clusters

Cited by in corpus (3)

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• Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations
• Out-of-equilibrium Polymorph Selection in Nanoparticle Freezing