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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.
File(s):
Citation: M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang, and K.M. Ho (2015), "Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10alloy", Modelling and Simulation in Materials Science and Engineering, 23(4), 045013. DOI: 10.1088/0965-0393/23/4/045013.
Abstract: A semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K s−1, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8*10^13 K s−1. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential "was developed to simulate the solidification/devitrification in the Al90Sm10 alloy." The reference was updated on 13 June 2015.

See Computed Properties
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 24 Oct. 2014. 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):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022