Nucleation kinetics in supercooled Ni50Ti50: Computer simulation data corroborate the validity of the Classical Nucleation Theory

Abstract Understanding the crystal nucleation mechanism and kinetics is essential for predicting and controlling numerous natural and industrial processes. However, it is extremely difficult to experimentally determine certain key parameters, such as the critical nucleus size, the interfacial free energy, and the diffusion coefficient in multicomponent liquids. In this work, we used MD data on nucleation rates and diffusion coefficient to analyze the nucleation kinetics in a Ni50Ti50 alloy in the framework of the Classical Nucleation Theory (CNT). Our analysis validates the CNT as a good descriptor of the crystal nucleation rates in this supercooled alloy, corroborating recent results of MD simulation of supercooled Lennard-Jones and BaS liquids.