Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
A consistent set of embedding functions and pair interactions for use with the embedded-atom method (M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)) have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.
- Research Organization:
- Sandia National Laboratories, Livermore, California 94550
- OSTI ID:
- 5635964
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:12; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOY SYSTEMS
BINARY ALLOY SYSTEMS
COPPER
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELASTICITY
ELEMENTS
ENERGY
ENTHALPY
FCC LATTICES
FORMATION HEAT
FREE ENERGY
GOLD
INTERACTIONS
INTERSTITIALS
LATTICE PARAMETERS
MECHANICAL PROPERTIES
METALS
NICKEL
PAIRING INTERACTIONS
PALLADIUM
PHYSICAL PROPERTIES
PLATINUM
PLATINUM METALS
POINT DEFECTS
REACTION HEAT
SILVER
SOLUTION HEAT
STRUCTURAL MODELS
SUBLIMATION HEAT
SURFACE ENERGY
SURFACE PROPERTIES
TENSILE PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
TRANSITION HEAT
VACANCIES