A phase-field-crystal approach to critical nuclei

TL;DR

This paper introduces a phase-field-crystal model combined with the String Method to analyze homogeneous nucleation, providing atomistic insights into critical nuclei and nucleation barriers.

Contribution

It presents a novel approach integrating phase-field-crystal modeling with saddle point search to study nucleation without simulating full dynamics.

Findings

Critical nuclei differ from bulk crystal properties.

The method effectively identifies nucleation barriers.

Provides detailed atomistic-level description of nucleation.

Abstract

We investigate a phase-field-crystal model for homogeneous nucleation. Instead of solving the time evolution of a density field towards equilibrium we use a String Method to identify saddle points in phase space. The saddle points allow to obtain the nucleation barrier and the critical nucleus. The advantage of using the phase-field-crystal model for this task is its ability to resolve atomistic effects. The obtained results indicate different properties of the critical nucleus compared with bulk crystals and show a detailed description of the nucleation process.