Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.
TL;DR: 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.
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TL;DR: Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.5.2.
Abstract: 5.1. Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.1. Cu−Ag 866 5.1.2. Cu−Au 867 5.1.3. Ag−Au 870 5.1.4. Cu−Ag−Au 872 5.2. Nanoalloys of Group 10 (Ni, Pd, Pt) 872 5.2.1. Ni−Pd 872 * To whom correspondence should be addressed. Phone: +39010 3536214. Fax:+39010 311066. E-mail: ferrando@fisica.unige.it. † Universita di Genova. ‡ Argonne National Laboratory. § University of Birmingham. | As of October 1, 2007, Chemical Sciences and Engineering Division. Volume 108, Number 3
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TL;DR: The main capabilities of cp2k are summarized, and with recent applications the science cp2K has enabled in the field of atomistic simulation are illustrated.
Abstract: cp2k has become a versatile open-source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation.
2,114 citations
TL;DR: In this paper, an atomistic imaging of dislocation nucleation during displacement controlled indentation on a passivated surface is presented, where defects are located and imaged by local deviations from centrosymmetry.
Abstract: We model indentation of a metal surface by combining an atomistic metal with a hard-sphere indenter. This work provides atomistic imaging of dislocation nucleation during displacement controlled indentation on a passivated surface. Dislocations and defects are located and imaged by local deviations from centrosymmetry. For a Au(111) surface, nucleation of partial dislocation loops occurs below the surface inside the indenter contact area. We compare and contrast these observations with empirical criteria for dislocation nucleation and corresponding continuum elasticity solutions.
1,862 citations
TL;DR: Atomic force microscopy (AFM) force-distance curves have become a fundamental tool in several fields of research, such as surface science, materials engineering, biochemistry and biology.
1,559 citations
TL;DR: In this article, the authors discuss the results in the context of related developments, including Andreev reflection, shot noise, conductance quantization and dynamical Coulomb blockade.
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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.
Abstract: 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.
5,912 citations
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.
Abstract: A new, semiempirical model of metals and impurities (embedded atom method) makes possible a static treatment of the brittle fracture of a transition metal in the presence of hydrogen. Results indicate that hydrogen can reduce the fracture stress in nickel.
2,274 citations
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.
1,622 citations
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.
Abstract: The zero-temperature equation of state of metals, in the absence of phase transitions, is shown to be accurately predicted from zero-pressure data. Upon appropriate scaling of experimental pressure-volume data a simple universal relation is found. These results provide further experimental confirmation of the recent observation that the total-binding-energy---versus---separation relations for metals obey a universal scaling relation. Important to our results is a parameter $\ensuremath{\eta}$, which is a measure of the anharmonicity of a crystal. This parameter is shown to be essential in predicting the equation of state. A simple formula is given which predicts the zero-temperature derivative of the bulk modulus with respect to pressure.
1,208 citations
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.
Abstract: 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. 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. The calculations use the embedded-atom method [M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] in conjunction with Monte Carlo computer simulations. The embedding functions and pair interactions needed to describe Ni-Cu alloys are developed and applied to the calculation of bulk energies, lattice constants, and short-range order. The heats of segregation are computed for the dilute limit, and the composition profile is obtained for the (100), (110), and (111) surfaces for a variety of bulk compositions. The results are found to be in accord with experimental data.
428 citations