Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
Creators
- 1. Sandia National Laboratories, Livermore, California 94550
Description
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
Additional details
Publishing Information
- Journal Title
- Phys. Rev., B: Condens. Matter
- Journal Volume
- 33
- Journal Issue
- 12
- Series
- Phys. Rev., B: Condens. Matter.
- Journal Page Range
- 7983-7991
- ISSN
- 0163-1829
- CODEN
- PRBMD
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 17071951
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- BINARY ALLOY SYSTEMS; COPPER; ELASTICITY; FCC LATTICES; FORMATION HEAT; GOLD; INTERSTITIALS; LATTICE PARAMETERS; NICKEL; PAIRING INTERACTIONS; PALLADIUM; PLATINUM; SILVER; SOLUTION HEAT; STRUCTURAL MODELS; SUBLIMATION HEAT; SURFACE TENSION; VACANCIES
- Descriptors DEC
- ALLOY SYSTEMS; CRYSTAL DEFECTS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; ENTHALPY; INTERACTIONS; MECHANICAL PROPERTIES; METALS; PHYSICAL PROPERTIES; PLATINUM METALS; POINT DEFECTS; REACTION HEAT; SURFACE PROPERTIES; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENTS; TRANSITION HEAT