Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals

Journal Article · Fri Jun 15 04:00:00 EDT 1984 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.29.6443· OSTI ID:6568369

Daw, M S; Baskes, M I

We develop the embedded-atom method (Phys. Rev. Lett. 50, 1285 (1983)), based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for the total energy of a metal using the embedding energy from which we obtain several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy. We obtain the embedding energy and accompanying pair potentials semiempirically for Ni and Pd, and use these to treat several problems: surface energy and relaxation of the (100), (110), and (111) faces; properties of H in bulk metal (H migration, binding of H to vacancies, and lattice expansion in the hydride phase); binding site and adsorption energy of hydrogen on (100), (110), and (111) surfaces; and lastly, fracture of Ni and the effects of hydrogen on the fracture. We emphasize problems with hydrogen and with surfaces because none of these can be treated with pair potentials. The agreement with experiment, the applicability to practical problems, and the simplicity of the technique make it an effective tool for atomistic studies of defects in metals.

• Research Organization: Sandia National Laboratories, Livermore, California 94550
• OSTI ID: 6568369
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 29:12; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ADSORPTION
CALCULATION METHODS
CORRELATIONS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DATA
DIFFUSION
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY SYSTEMS
ENTHALPY
FORMATION FREE ENERGY
FRACTURE MECHANICS
FREE ENERGY
GROUND STATES
HYDROGEN
INFORMATION
MECHANICS
METALS
NICKEL
NONMETALS
NUMERICAL DATA
PALLADIUM
PHYSICAL PROPERTIES
PLATINUM METALS
POINT DEFECTS
RELAXATION
SORPTION
SUBLIMATION HEAT
SURFACE ENERGY
SURFACE PROPERTIES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS
TRANSITION HEAT
USES
VACANCIES