Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach

TL;DR

The paper introduces a persistent-embryo method to extend molecular dynamics simulations, enabling the study of crystal nucleation rates in materials like Ni and Cu-Zr alloys under realistic conditions.

Contribution

A novel persistent-embryo approach that prevents embryo melting, allowing MD simulations of rare nucleation events at experimentally relevant timescales.

Findings

Nucleation rate for Ni matches experimental data.

Cu-Zr alloy shows nucleation rate 8 orders of magnitude lower than Ni.

Method enables realistic simulation of solidification processes.

Abstract

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.