Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method

Journal Article · Sun Dec 15 00:00:00 EST 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.7685· OSTI ID:6325002

Foiles, S M

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.

• Research Organization: Sandia National Laboratories, Livermore, California 94550
• OSTI ID: 6325002
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 32:12
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COPPER ALLOYS
CHEMICAL COMPOSITION
SEGREGATION
NICKEL ALLOYS
COMPUTERIZED SIMULATION
ENERGY
HIGH TEMPERATURE
LATTICE PARAMETERS
MONTE CARLO METHOD
SURFACES
ALLOYS
SIMULATION
360102* - Metals & Alloys- Structure & Phase Studies