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

Y Xia and CH Li and YW Luan and XJ Han and JG Li, COMPUTATIONAL MATERIALS SCIENCE, 112, 383-394 (2016).

DOI: 10.1016/j.commatsci.2015.10.046

The maximum undercooling Delta T-m 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 gamma(SL) was determined using the critical nucleus method (CNM), and a new formula was suggested to predict it. It was found that Delta T-m correlates with thermophysical parameters. Based on the correlations, a dimensionless parameter tau, which only depends on the properties of materials, was developed to predict Delta T-m. By replacing the gamma(SL) in the expression of tau with the empirical expression found in this work, a new predicting formula of Delta T-m without gamma(SL) was further proposed. The consistence between the prediction and experimental data indicates that the predicting formula for Delta T-m has good reasonability and universality. (C) 2015 Elsevier B.V. All rights reserved.

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