Atomistic investigation of homogeneous nucleation in undercooled liquid

Abstract

Although nucleation, a fundamental physical phenomenon in nature, has long been studied by simulations and experiments, our knowledge of this process is still quite limited. Herein, the atomistic pathways of homogeneous nucleation are studied using the phase-field crystal model. We find that nucleation is of one-step type for low initial densities (solid volume fraction), whereas two-step nucleation (TS) dominates in other cases. For the TS process, the fraction and the lifetime of metastable intermediate phases will increase with increasing density, and these metastable phases can significantly accelerate the nucleation process. By calculating the nucleation barriers, we investigated the origin of the appearance of the metastable phases and the mechanism of two-step nucleation.

Keywords:

• Homogeneous nucleation
• two-step nucleation
• crystallisation

Acknowledgements

We also thank the Center for High Performance Computing of Northwestern Polytechnical University, China for computer time and facilities.