Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

Foiles, Stephen M.; Baskes, M. I.; Daw, Murray S.

doi:10.1103/physrevb.33.7983

Cited by 4,286 publications

(2,162 citation statements)

References 24 publications

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“…All the calculations shown here for Ni 3 Al were performed using the embedded-atom method [43][44][45] with the Foiles and Daw Ni 3 Al potential [46]. Calculations are converged to within less than 0.01k B with respect to density of states integration and k-point sampling.…”

Section: Embedded-atom Methods Study Of Ni 3 Almentioning

confidence: 99%

Vibrational thermodynamics: coupling of chemical order and size effects

Morgan¹,

Walle²,

Ceder³

et al. 2000

Modelling Simul. Mater. Sci. Eng.

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Abstract. The effects of chemical order on the vibrational entropy have been studied using firstprinciples and semi-empirical potential methods. Pseudopotential calculations on the Pd 3 V system show that the vibrational entropy decreases by 0.07k B upon disordering in the high-temperature limit. The decrease in entropy contradicts what would be expected from simple bonding arguments, but can be explained by the influence of size effects on the vibrations. In addition, the embeddedatom method is used to study the effects of local environments on the entropic contributions of individual Ni and Al atoms in Ni 3 Al. It is found that increasing numbers of Al nearest neighbours decreases the vibrational entropy of an atom when relaxations are not included. When the system is relaxed, this effect disappears, and the local entropy is approximately uniform with increasing number of Al neighbours. These results are explained in terms of the large size mismatch between Ni and Al. In addition, a local cluster expansion is used to show how the relaxations increase the importance of long-range and multisite interactions.

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Section: Embedded-atom Methods Study Of Ni 3 Almentioning

confidence: 99%

Vibrational thermodynamics: coupling of chemical order and size effects

Morgan¹,

Walle²,

Ceder³

et al. 2000

Modelling Simul. Mater. Sci. Eng.

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“…Monte Carlo simulations of the etching process, using atom energies calculated as a function of coordination number using the embedded atom method, 31 show that the oxidation conditions alone can explain the transformation to a sphere. The embedded atom method calculations predict that gold vertex atoms have a free energy of 26 k B T and edge atoms of 10 k B T relative to the [111] faces.…”

Section: Synthesis Of Uniform Monocrystalline Gold Nanospheresmentioning

confidence: 99%

“…As shown in Figure 1b, the particle size decreases abruptly at first and then decreases more slowly as the oxidation-reduction reaction approaches equilibrium, and the chemical potential difference vanishes. Electron diffraction patterns of individual octahedra and spheres ( Figure 1c) indicate that each nanoparticle is a single, face-centered cubic crystal, both before and after the etching reaction.Monte Carlo simulations of the etching process, using atom energies calculated as a function of coordination number using the embedded atom method, 31 show that the oxidation conditions alone can explain the transformation to a sphere. The embedded atom method calculations predict that gold vertex atoms have a free energy of 26 k B T and edge atoms of 10 k B T relative to the [111] faces.…”

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confidence: 99%

Ultrasmooth, Highly Spherical Monocrystalline Gold Particles for Precision Plasmonics

et al. 2013

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Ultra-smooth, highly spherical monocrystalline gold particles were prepared by a cyclic process of slow growth followed by slow chemical etching, which selectively removes edges and vertices. The etching process effectively makes the surface tension isotropic, so that spheres are favored under quasi-static conditions. It is scalable up to particle sizes of 200 nm or more. The resulting spherical crystals display uniform scattering spectra and consistent optical coupling at small separations, even showing Fano-like resonances in small clusters. The high monodispersity of the particles we demonstrate should facilitate the self-assembly of nanoparticle clusters with uniform optical resonances, which could in turn be used to fabricate optical metafluids. Narrow size distributions are required not only to control the spectral features, but also the morphology and yield of clusters in certain assembly schemes. KEYWORDS:Gold nanospheres, plasmonics, monodisperse, chemical etching, Fano-like resonance. TOC Graphic 3Accepted version of ACS Nano 7 (12): 11064 (2013) In equilibrium, a nanoscale crystal adopts a polyhedral morphology to minimize its surface free energy. As a result, metallic nanoparticles grown near equilibrium form facets. [1][2][3] Although the plasmon resonances and ease of functionalization 4 make such particles promising 1 for bottom-up assembly of optical resonators 5,6 and isotropic metamaterials, 7 it is difficult to make structures whose optical properties are reproducible from one particle or one multiple-particle cluster to the next since the resonances are often sensitive to features such as sharp corners, 8 number of facets, 9 roughness, 10 and overall size and shape. 11 Moreover, the interparticle optical coupling varies significantly with nanometer-scale changes in gap distance 12 and orientation. 13 The ideal particle for self-assembly of plasmonic structures is therefore not a polyhedron, but a spherical crystal without facets or grain boundaries. However, producing such particles is a materials challenge, since spherical crystals are not stable under any growth conditions. Here we show that a cyclic process of slow growth followed by slow chemical etching, which selectively removes edges and vertices, results in ultra-smooth, highly spherical monocrystalline gold particles. The etching process, which is functionally similar to (but chemically different from) that used to make monocrystalline silver nanospheres for surface-enhanced Raman spectroscopy, 14,15 effectively makes the surface tension isotropic, so that spheres are favored under quasi-static conditions. The resulting spherical crystals display uniform scattering spectra and consistent optical coupling at small separations, even showing Fano-like resonances 16 in small assemblies. The cyclic process we demonstrate could be extended to other metals and, because it is scalable up to particle sizes of 200 nm or more, might be used to create strongly scattering particles for sensors, 17,18 electromagnetic resonators, 7 and oth...

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“…Among the different alternatives developed to deal with these technical deficiencies, the most successful empirical schemes include the embedded atom model (EAM), 23 the glue model potential, 24,25 and the Rafii-Tabar and Sutton extension of the Sutton-Chen (SC) potential. 26 The common feature of these models is the inclusion of a two-body repulsive interaction term and a many-body, long range contribution due to the local-electron density at the vicinity of each atom.…”

Section: Simulation Conditionsmentioning

confidence: 99%

Two-Stage Melting of Au−Pd Nanoparticles

et al. 2006

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Several series of molecular dynamics runs were performed to simulate the melting transition of bimetallic cuboctahedral nanoparticles of gold-palladium at different relative concentrations to study their structural properties before, in, and after the transition. The simulations were made in the canonical ensemble, each series covering a range of temperatures from 300 to 980 K, using the Rafii-Tabar version of the Sutton and Chen interatomic potential for metallic alloys. We found that the melting transition temperature has a strong dependence on the relative concentrations of the atomic species. We also found that, previous to the melting transition, the outer layer of the nanoparticle gets disordered in what can be thought as a premelting stage, where Au atoms near the surface migrate to the surface and remain there after the particle melts as a whole. The melting of the surface below T m is consistent with studies of the interaction of a TEM electron beam with Au and Au-Pd nanoparticles.

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Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

Cited by 4,286 publications

References 24 publications

Vibrational thermodynamics: coupling of chemical order and size effects

Vibrational thermodynamics: coupling of chemical order and size effects

Ultrasmooth, Highly Spherical Monocrystalline Gold Particles for Precision Plasmonics

Two-Stage Melting of Au−Pd Nanoparticles

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