Using molecular dynamic simulations to describe the solid-liquid phase transition of lead nanoparticles with different nano-geometries

Abstract

In this study, three lead (Pb) nanoparticles, including cone, sphere and cylinder, are modeled and melted using molecular dynamic (MD) simulations. The choice of initial geometries mainly affects the initial and middle stages of phase transition. Initially, the melting point of the cone model is much lower than other two models. This is because the transition of the cone model is induced by its sharp edge, which is prone to be melted. Then, the transition of all models keeps toward the centre of mass. Meanwhile, cone and cylinder models are deformed into spheres. The deforming rate is higher than transition. Finally, all three models were fully melted into the shape of the spheres. Therefore, initial Pb nano-geometries do not affect the final stage of the phase transition.