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Citation: H. Song, and M.I. Mendelev (2021), "Molecular Dynamics Study of Mechanism of Solid-Liquid Interface Migration and Defect Formation in Al3Sm Alloy", JOM, 73(8), 2312-2319. DOI: 10.1007/s11837-021-04733-8.
Abstract: 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 0.7Tm to Tm. 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.

Notes: Update Jan 14 2022: Citation information added and id updated from 2021--Mendelev-M--Al-Sm.

LAMMPS pair_style eam/fs (2021--Song-H--Al-Sm--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Mikhail Mendelev on March 12, 2021 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
Date Created: October 5, 2010 | Last updated: June 09, 2022