Application of the embedded-atom method to liquid transition metals

Journal Article · Sun Sep 15 04:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.3409· OSTI ID:5385900

Foiles, S M

The recently developed embedded-atom method (EAM) of Daw and Baskes (Phys. Rev. B 29, 6443 (1984); Phys. Rev. Lett. 50, 1285 (1983)) is applied to the description of liquid transition metals. A particular set of EAM functions fitted to bulk solid properties is then used to compute the static structure factor and theoretical pressure at the experimental zero-pressure density of various liquid transition metals. The results are in good agreement with experimental data, thus supporting the overall validity of the approach. Further, a systematic prescription for the determination of approximate pair potentials, as well as three- or more-body interactions, from the EAM formalism is presented and shown to give results for the pair correlations in good agreement with the full theory. Finally, the numerical values of the EAM functions used in the calculations for Ni, Pd, Pt, Cu, Ag, and Au are given.

• Research Organization: Sandia National Laboratories, Livermore, California 94550
• OSTI ID: 5385900
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 32:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
COPPER
CORRELATION FUNCTIONS
DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FLUIDS
FUNCTIONALS
FUNCTIONS
GOLD
LIQUID METALS
LIQUIDS
MANY-BODY PROBLEM
METALS
NICKEL
PALLADIUM
PHYSICAL PROPERTIES
PLATINUM
PLATINUM METALS
SILVER
STRUCTURE FACTORS
TRANSITION ELEMENTS