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Nucleation is very common physical phenomena that occur at the microscopicscale. However, due to the presence of nucleation barriers, the time scale ofnucleation is usually much longer than that of microscopic particle dynamics.These characteristics make it significantly challenging to study nucleationexperimentally, theoretically, or computationally. In this work, the authorsexplore the significance and feasibility of applying first-principlescalculations based on orbital-free density functional theory (OFDFT) tosimulate nucleation in supercooled liquids. To analyze the performance of OFDFTin simulating nucleation in supercooled liquids, the authors employorbital-free density functional theory molecular dynamics (OFDFT-MD) to computethe melting point of aluminum and simulate nucleation in supercooled liquidaluminum. By utilizing GlassViewer, an order parameter calculation software fornucleation problems developed by the authors, the evolution of thebond-orientational order (BOO) parameters and the mean first-passage time(MFPT) are calculated to analyze the changes of local atomic structures duringthe nucleation processes and the nucleation kinetics parameters of precursors.The results are then compared with those obtained using the embedded atommethod (EAM) semi-empirical potential. The results indicate that OFDFT canprovide relatively reliable melting points, and the predicted nucleationparameters are consistent with the results obtained using the EAM potential.This work demonstrates the feasibility of employing OFDFT for simulatingnucleation in supercooled liquids, enabling the exploration of the effects ofelectronic structures and electromagnetic fields on nucleation processes insupercooled liquids using this first-principles approach.

Nucleation of Supercooled Liquid Aluminum: an First-Principles Molecular Dynamics Study Based on Orbital-Free Density Functional Theory