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1985--Foiles-S-M--Ni-Cu

Citation: S.M. Foiles (1985), "Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method", Physical Review B, 32(12), 7685-7693. DOI: 10.1103/physrevb.32.7685.
Abstract: The surface composition of Ni-Cu alloys has been calculated as a function of atomic layer, crystal face, and bulk composition at a temperature of 800 K. The results show that the composition varies nonmonotonically near the surface with the surface layer strongly enriched in Cu while the near-surface layers are enriched in Ni. The calculations use the embedded-atom method [M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] in conjunction with Monte Carlo computer simulations. The embedding functions and pair interactions needed to describe Ni-Cu alloys are developed and applied to the calculation of bulk energies, lattice constants, and short-range order. The heats of segregation are computed for the dilute limit, and the composition profile is obtained for the (100), (110), and (111) surfaces for a variety of bulk compositions. The results are found to be in accord with experimental data.

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Notes: These files were obtained from the December 9, 2007 LAMMPS distribution. According to Stephen M. Foiles, they differ from the original formulations in the following ways: a) The fcc is upper case in one and lower case in the other. b) The comment in the LAMMPS distribution for Ni_smf7.eam incorrectly lists it as being for the NiPd alloys rather than NiCu alloys. The potential file has been updated with "NiCu" to reflect the second comment.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the Cu file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the Ni file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022