Molecular dynamics studies on the correlation of undercoolability and thermophysical properties of liquid Ni-Al alloys

The maximum undercooling ΔTm and thermophysical parameters of Ni-Al alloys were calculated using molecular dynamics (MD) simulations with embedded-atom method (EAM). In the simulations, the solid-liquid interfacial energy γSL was determined using the critical nucleus method (CNM), and a new formula was suggested to predict it. It was found that ΔTm correlates with thermophysical parameters. Based on the correlations, a dimensionless parameter τ, which only depends on the properties of materials, was developed to predict ΔTm. By replacing the γSL in the expression of τ with the empirical expression found in this work, a new predicting formula of ΔTm without γSL was further proposed. The consistence between the prediction and experimental data indicates that the predicting formula for ΔTm has good reasonability and universality.