Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

TL;DR

This paper introduces a thermodynamic model that connects macroscopic nucleation theories with atomic-scale simulations, enabling better understanding and testing of classical nucleation theory's limits.

Contribution

It presents a novel thermodynamic framework bridging classical nucleation theory and molecular dynamics simulations.

Findings

Provides a unified framework for testing nucleation theories

Links microscopic simulations with macroscopic models

Enhances understanding of nucleation mechanisms

Abstract

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the microscopic configurations of all the atoms. In this letter, we introduce a thermodynamic model that links macroscopic theories and atomic-scale simulations and thus provide a simple and elegant framework for testing the limits of classical nucleation theory.