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Citation: X.-Y. Liu, and J.B. Adams (1998), "Grain-boundary segregation in Al-10%Mg alloys at hot working temperatures", Acta Materialia, 46(10), 3467-3476. DOI: 10.1016/s1359-6454(98)00038-x.
Abstract: Monte-Carlo simulations are done to determine Mg enrichment at various grain-boundaries of Al–10%Mg alloys at hot working temperatures. The interatomic potentials used in the simulations are developed using the force-matching method. The Mg segregation levels at the grain-boundaries are found to vary from 20% to 40%. The segregation enrichment differences at different grain-boundary sites are explained in terms of atomic size and local hydrostatic stress. The segregation level varies strongly with [110] tilt boundaries from low to high angle while showing minimal variation with [100] twist boundaries. Segregation levels are found to have some correlation with grain-boundary energy. The effect on grain-boundary decohesion due to Mg segregation is found to be a modest (10--35%) reduction in fracture energy compared to the fracture energy in pure Al.

EAM setfl (1998--Liu-X-Y--Al-Mg--table--ipr1)
Notes: almg.liu is posted with the permission of J.B. Adams and X.-Y. Liu.
LAMMPS pair_style eam/alloy (1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
See Computed Properties
Notes: To make the almg.liu file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in almg.liu.eam.alloy.
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1.
Date Created: October 5, 2010 | Last updated: July 09, 2021