Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models

TL;DR

This study combines atomistic and continuum models to demonstrate that the elastic properties of metallic nanoparticles are primarily influenced by their shape, with a universal effect observed across different metals.

Contribution

It introduces a combined modeling approach to quantify how nanoparticle shape affects elastic properties, revealing a universal behavior across multiple metals.

Findings

Elastic properties depend strongly on nanoparticle shape.

The combined atomistic and continuum approach effectively captures shape effects.

Universal shape-dependent elastic behavior observed in gold, copper, and platinum nanoparticles.

Abstract

Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements) calculations to investigate in details gold nanoparticles under deformation. By combining these two approaches, we show that the elastic properties of such nanoobjects are driven by their size but, above all, by their shape. This outcome was achieved by introducing a descriptor in the analysis of our results enabling to distinguish among the different nanoparticle shapes studied in the present work. In addition, other transition-metal nanoparticles have been considered (copper and platinum) using the aforementioned approach. The same strong dependence of the elastic properties with the shape was revealed, thus highlighting the universal character of our achievements.