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2021--Song-H-Mendelev-M-I--Al-Sm

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 0.7T_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.

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.
File(s):

v2_18_Al3Sm_2016.eam.fs