Online citations, reference lists, and bibliographies.
← Back to Search

Embedded-atom Method: Derivation And Application To Impurities, Surfaces, And Other Defects In Metals

M. Daw, M. Baskes
Published 1984 · Physics

Cite This
Download PDF
Analyze on Scholarcy
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.

This paper is referenced by
Dislocation nucleation from damaged grain boundaries in face centered cubic metals – An atomistic study
S. Chandra (2019)
Molecular dynamics study of deformation and fracture in SiC with angular dependent potential model
Atsushi Kubo (2017)
Etude du vieillissement des aciers ferritiques par simulations atomiques
R. Candela (2019)
Atomistic simulation of stacking faults in cementite: Planes containing vector [100]
L. Karkina (2014)
Hyperdynamics boost factor achievable with an ideal bias potential.
C. Huang (2015)
Effect of Gallium ion damage on poly-crystalline Zirconium: Direct experimental observations and molecular dynamics simulations
A. K. Revelly (2015)
Viscosity of Aluminum during the Glass Transition Process, According to Molecular Dynamics
E. Kirova (2018)
Embedded atom method study of the interaction between point defects in iron aluminides: Triple defects
R. Nogueira (2005)
Nanocrystallization in single-crystal copper under laser shock compression: A molecular dynamics study
Qi-lin Xiong (2019)
Strengthening Behavior and Tension–Compression Strength–Asymmetry in Nanocrystalline Metal–Ceramic Composites
A. Dongare (2012)
Tensile mechanical properties of nano-twinned copper containing silver inclusions
L. Wang (2019)
Molecules on gold.
N. Saendig (2010)
Size distribution of pores in metal melts at non-equilibrium cavitation and further stretching, and similarity with the spall fracture of solids
Polina N. Mayer (2018)
Density-dependent interactions and thermodynamic consistency in integral equation theories
C. Tejero (2009)
Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics
A. Moore (2015)
Molecular Dynamics Modeling of Nanodroplets and Nanoparticles
D. Lussier (2010)
Twenty five years of Finnis–Sinclair potentials
G. Ackland (2009)
Molecular dynamics simulation of melt structure evolution during cooling process for lead on nickel substrate surface
S. Guo (2016)
Multiscale Modeling of Hydrogen Embrittlement
X. Zhang (2015)
Ultrahigh hardness on a face-centered cubic metal
Z. Zhang (2017)
Simulating radiation damage cascades in graphite
H. Christie (2015)
Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni
Zhengguang Liu (2014)
Immobilization of Au nanoparticles on graphite tunnels through nanocapillarity
J. A. D. L. Rosa-Abad (2016)
Advances in Electrocatalysis
M. M. Jakšić (2012)
Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.
Wenxuan Li (2016)
Sensitive Five-Fold Local Symmetry to Kinetic Energy of Depositing Atoms in Cu-Zr Thin Film Growth
L. Xie (2018)
An analytic bond-order potential for the Fe–Cu system
H. Hou (2012)
Critical island size for a shape transition in strained Cu/Ni(100) islands
J. Amar (2013)
Interatomic potentials for modelling radiation defects and dislocations in tungsten.
M-C Marinica (2013)
Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential
Won-Seok Ko (2018)
Account for electron contributions in embedded atom model for iron and nickel in molecular dynamics simulation
D. Belashchenko (2013)
Computer simulation of carbon diffusion near b/2[010](001) dislocation in cementite
L. Karkina (2013)
See more
Semantic Scholar Logo Some data provided by SemanticScholar