The effect of temperature on the Ni@Fe/Ni@Co Core@Shell nanoclusters and the optimization of the nanoclusters by quenching: Insights from molecular dynamics simulation

XY Dai and ZF Xi and XY Zhang and WY Hu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 199, 109881 (2025).

DOI: 10.1016/j.mssp.2025.109881

The controllable synthesis of Core@Shell nanoparticles with stable configurations remains a significant challenge due to the complex thermodynamic interactions during nucleation and growth processes. This study employs molecular dynamics simulations using the LAMMPS software package to systematically investigate temperaturedependent growth mechanisms and the effects of quenching on Ni@Fe and Ni@Co Core@Shell nanoclusters. Intriguingly, while elevated temperatures generally promote (100) facet development, we observe a typical (111) facet dominance at lower temperatures (300-500 K), suggesting a temperature- dependent growth mode transition. More importantly, quenching has achieved remarkable results in improving the stacking of surface atoms caused by low-temperature growth. However, surface atom exposure induced by high temperatures persists postquenching due to irreversible thermal etching effects. These findings establish a theoretical framework for the production of Core@Shell nanostructures at room temperature and optimization by quenching, which has the potential to enable the large- scale production of nanocatalysts with precise structures.

Return to Publications page