Molecular dynamics simulation of solute trapping and drag in rapidly solidified Al-Cu alloys

K Konishi and Y Shibuta and M Ohno, COMPUTATIONAL MATERIALS SCIENCE, 251, 113763 (2025).

DOI: 10.1016/j.commatsci.2025.113763

Solute trapping and solute drag occur during rapid solidification of alloy, and these phenomena are characterized by the interface diffusive speed VD and the solute drag parameter alpha in the continuous growth model. In this study, the concentration dependences of VD and alpha as well as the temperature dependence of VD during rapid solidification of Al-rich solid solution in Al-Cu alloys were investigated through molecular dynamics simulations. VD decreased as the alloy concentration increased and decreased slightly as the temperature increased. The theoretical relation VD = Dint/lambda with the solute diffusivity across the interface Dint and the effective interface width lambda explains the concentration dependence of VD, but not the temperature dependence. This suggests that other factors besides Dint and lambda should be involved in VD. alpha was found to be almost independent of the alloy concentration.

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