Assessment of the classical theory validity through Cu50Zr50 nucleation and growth molecular dynamics simulations

One of the most promising candidates for novel glass-forming alloy design is atomic-scale simulations, primarily due to their capability to compute properties that are usually experimentally difficult to measure. This work aims to use classical molecular dynamics (MD) simulations to obtain the key nucleation and growth variables for the glass-forming Cu ₅₀Zr ₅₀ alloy while verifying the validity of the Classical Nucleation Theory (CNT). Through CNT equations and simulation data, nucleation and growth rates could be determined, revealing good agreement between CNT expressions and simulation results. The data were compared with other simulation and experimental data, providing reasonable evidence that supports the validity of CNT for describing the solidification behavior of glassy alloys. Simulation data seems to overestimate the experimental growth rate by one order of magnitude, a trend that requires further investigation and correlation with the system/potential to enhance the method’s robustness and reliability for other alloy compositions.