2017/10/27 by Paul Jreidini, Gabriel Kocher, Nikolas Provatas · 12 citations
Chemistry · Earth and Planetary Sciences · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Aluminum Alloy Microstructure Properties #Chemical physics #Chemistry #Classical nucleation theory #Computational chemistry #Geometry #Materials science #Mathematics #Mesoscale meteorology #Molecular dynamics #Nucleation #Phase (matter) #Phase transition #Physics #Quantum mechanics #Scaling #Solidification and crystal growth phenomena #Statistical physics #Thermodynamics #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physreve.97.042802
published in Physical review. E 97(4), 042802 (American Physical Society)
arxiv created 2017/10/27 · openalex publication_date 2018/04/30 · arxiv updated 2018/05/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.