Mapping the influence of impurity interaction energy on nucleation in a lattice-gas model of solute precipitation

TL;DR

This study investigates how impurity interaction energies influence nucleation rates in a lattice-gas model, revealing regimes where impurities either facilitate or hinder nucleation, with implications for controlling precipitation processes.

Contribution

It systematically maps the effects of impurity-solute and impurity-solvent interactions on nucleation in a lattice-gas model, identifying regimes where impurities act as surfactants or inert spectators.

Findings

Nucleation rate decreases monotonically with increasing impurity interaction energy difference.

Nucleation rate saturates at low impurity density but not at high density.

Impurities can act as surfactants, inert spectators, or nucleation sites depending on interaction parameters.

Abstract

We study nucleation in the two dimensional Ising lattice-gas model of solute precipitation in the presence of randomly placed static and dynamic impurities. Impurity-solute and impurity-solvent interaction energies are varied whilst keeping other interaction energies fixed. In the case of static impurities, we observe a monotonic decrease in the nucleation rate when the difference between impurity-solute and impurity-solvent interaction energies is increased. The nucleation rate saturates to a minimum value with increasing interaction energy difference when the impurity density is low. However the nucleation rate does not saturate for high impurity densities. Similar behaviour is observed with dynamic impurities both at low and high densities. We explore a broad range of both symmetric and anti-symmetric interactions with impurities and map the regime for which the impurities act as a surfactant, decreasing the surface energy of the nucleating phase. We also characterise different nucleation regimes observed at different values of interaction energy. These include additional regimes where impurities play the role of inert-spectators, bulk-stabilizers or cluster together to create heterogeneous nucleation sites for solute clusters to form.