Journal ArticleDOI
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.
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TLDR
A consistent set of embedding functions and pair interactions for use with the embedded-atom method was 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 as discussed by the authors.Abstract:
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.read more
Citations
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Deviatoric stress-driven fusion of nanoparticle superlattices.
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Atomistic Modeling of Extended Defects in Metalic Alloys: Dislocations and Grain Boundaries in Ll2 Compounds
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Embedded atom calculations of unstable stacking fault energies and surface energies in intermetallics
TL;DR: In this article, the authors performed embedded atom method calculations of surface energies and unstable stacking fault energies for a series of intermetallics for which interatomic potentials of the embedded atom type have recently been developed.
Journal ArticleDOI
A Monte Carlo study of the structur and composition of (001) semicoherent interphase boundaries in CuAgAu alloys
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Surface Segregation and Chemical Ordering Patterns of Ag-Pd Nanoalloys: Energetic Factors, Nanoscale Effects, and Catalytic Implication
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References
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Journal ArticleDOI
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this paper, the authors derived an expression for the total energy of a metal using the embedding energy from which they obtained several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy.
Journal ArticleDOI
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this article, a semi-empirical model of metals and impurities (embedded atom method) was proposed to make possible a static treatment of the brittle fracture of a transition metal in the presence of hydrogen.
Journal ArticleDOI
Surface free energies of solid metals: Estimation from liquid surface tension measurements
W.R. Tyson,W.A. Miller +1 more
TL;DR: In this paper, a semi-theoretical approach was proposed to estimate the surface energy of solids in the absence of direct experimental measurement. But this method was not suitable for the case of high-index surfaces.
Journal ArticleDOI
Universal features of the equation of state of metals
TL;DR: The zero-temperature equation of state of metals, in the absence of phase transitions, was shown to be accurately predicted from zero-pressure data in this article, and a simple universal relation was found.
Journal ArticleDOI
Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method
TL;DR: The surface composition of Ni-Cu alloys has been calculated as a function of atomic layer, crystal face, and bulk composition at a temperature of 800 K and the results show that the composition varies nonmonotonically near the surface with the surface layer strongly enriched in Cu while the near-surface layers are enriched in Ni.
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