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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
1998--Liu-X-Y-Adams-J-B--Al-Mg
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.
File(s):
See Computed PropertiesNotes: 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.
File(s):
See Computed PropertiesNotes: Listing found at https://openkim.org. This KIM potential is based on the files from 1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022