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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.
1999--Liu-X-Y-Liu-C-L-Borucki-L-J--Al-Cu
Citation: X.-Y. Liu, C.-L. Liu, and L.J. Borucki (1999), "A new investigation of copper's role in enhancing Al-Cu interconnect electromigration resistance from an atomistic view",
Acta Materialia,
47(11), 3227-3231. DOI:
10.1016/s1359-6454(99)00186-x.
Abstract: An explanation of why Cu prolongs the electromigration lifetime of Al–Cu interconnects in comparison to Al is provided based on atomistic calculations. Copper preferentially segregates to the grain-boundary (GB) interstitial sites. The overall GB diffusivity is reduced with Cu segregation at GB sites. Calculation results predict that in Al(Cu) lines, Cu will diffuse first, with Al diffusion essentially suppressed because of a higher diffusion activation energy. The activation energy for Cu incubation diffusion is calculated to be 0.95 eV. The predictions are in excellent agreement with experiments.
EAM setfl (1999--Liu-X-Y--Al-Cu--table--ipr1)
See Computed PropertiesNotes: To make the al-cu-set.txt file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Al Cu" and the "D"s with "E"s in the numbers. This has been done in al-cu-set.eam.alloy.
File(s):
See Computed PropertiesNotes: Listing found at https://openkim.org. This KIM potential is based on the files from 1999--Liu-X-Y--Al-Cu--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022