Molecular Dynamics Study of Mechanism of Solid-Liquid Interface Migration and Defect Formation in Al3Sm Alloy

H Song and MI Mendelev, JOM, 73, 2312-2319 (2021).

DOI: 10.1007/s11837-021-04733-8

We developed a Finnis-Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid-liquid interface (SLI) motion mechanism in the 001 direction. The SLI migration seems to be satisfactorily described by Wilson-Frenkel theory in the temperature interval from 0.7T(m) to T-m. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.

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