2021/08/24 by Gaétan Laurens, Laurens, Gaétan, Jacek Goniakowski +3 · 1 citation
Biochemistry, Genetics and Molecular Biology · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Crystallization and Solubility Studies #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
paper · pdf · doi:10.48550/arxiv.2108.10601
openalex publication_date 2021/08/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their underlying interatomic interactions and an advanced structural analysis. Here, we first report the construction of a machine-learning force field for zinc oxide interactions using the Physical LassoLars Interaction Potentials approach which allows us to be predictive even for untrained structures. Then, we carried out freezing simulations from a liquid and observed the crystal formation with atomistic precision. Our results, which are analyzed using a data-driven approach based on bond order parameters, demonstrate the presence of both prenucleation clusters and two-step nucleation scenarios thus retrieving seminal predictions of non-classical nucleation pathways made on much simpler models.