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

Abstract

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.