Analytic embedded-atom potentials for fcc metals: Application to liquid and solid copper

Mei, Jia-Wei; Davenport, J. W.; Fernando, Gayanath

doi:10.1103/physrevb.43.4653

Cited by 183 publications

(136 citation statements)

References 25 publications

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“…3(a) represents the convolution of the peaks corresponding to the best fit, which was obtained for relative populations of each kind of GB of ∼ =41% ( 1), 33% ( 61) and 26% ( 19). The θ dependence of γ gb computed for Au(111) using the embedded-atom model (EAM) proposed by Mei et al 23 for fcc metals is plotted in Fig. 3(b).…”

Section: Resultsmentioning

confidence: 99%

“…3(b)] computed by EAM. 23 The λ dependences of r and θ r (the fitting parameters) are calculated from considerations (i) and (iii). As expected, such dependences fulfil the asymptotic conditions r (λ → 0) → 0 [θ r (λ λ 0 ) = 0] and r (λ → ∞) → [θ r (λ → ∞) = θ ] that point out to the fact that the longitudinal [shear] stress is relaxed or accommodated mainly via surface currents or strain generation in small (λ → 0) and large (λ → ∞) grains, respectively.…”

Section: Morphology Evolutionmentioning

confidence: 99%

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Morphology evolution of thermally annealed polycrystalline thin films

et al. 2011

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Investigation of the morphology evolution of annealed polycrystalline Au(111) films by atomic force microscopy and x-ray diffraction leads to a continuous model that correlates such an evolution to local interactions between grains triggering different mechanisms of stress accommodation (grain zipping and shear strain) and relaxation (gap filling and grain rotation). The model takes into consideration findings concerning the in-plane reorientation of the grains during the coalescence to provide a comprehensive picture of the grain-size dependence of the interactions (underlying the origin of the growth stress in polycrystalline systems); and in particular it sheds light on the postcoalescence compressive stress as a consequence of the kinetic limitations for the reorientation of larger surface structures.

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Section: Resultsmentioning

confidence: 99%

Section: Morphology Evolutionmentioning

confidence: 99%

Morphology evolution of thermally annealed polycrystalline thin films

et al. 2011

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“…This is because it accurately describes the total energy of a metal by considering the embedding energy as a function of the atomic electron density. 40 Initially, two grains were located with an interface spacing (δd initial ) calculated from the theoretical arithmetic mean as a nonlinear conjugate gradient algorithm was performed for the systems, whereby in-plane translations and atom deletion criteria were used to sample a large number of potential structures. 41,42 The basic idea behind the energy minimization technique is to find the global minimum energy and thus, the most stable GB structures.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

Barışık

Kim

2016

The Journal of Chemical Physics

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This study focuses on the proper characterization of temperature profiles across grain boundaries (GBs) in order to calculate the correct interfacial thermal resistance (ITR) and reveal the influence of GB geometries onto thermal transport. The solid-solid interfaces resulting from the orientation difference between the (001), (011), and (111) copper surfaces were investigated. Temperature discontinuities were observed at the boundary of grains due to the phonon mismatch, phonon backscattering, and atomic forces between dissimilar structures at the GBs. We observed that the temperature decreases gradually in the GB area rather than a sharp drop at the interface. As a result, three distinct temperature gradients developed at the GB which were different than the one observed in the bulk solid. This behavior extends a couple molecular diameters into both sides of the interface where we defined a thickness at GB based on the measured temperature profiles for characterization. Results showed dependence on the selection of the bin size used to average the temperature data from the molecular dynamics system. The bin size on the order of the crystal layer spacing was found to present an accurate temperature profile through the GB. We further calculated the GB thickness of various cases by using potential energy (PE) distributions which showed agreement with direct measurements from the temperature profile and validated the proper binning. The variation of grain crystal orientation developed different molecular densities which were characterized by the average atomic surface density (ASD) definition. Our results revealed that the ASD is the primary factor affecting the structural disorders and heat transfer at the solid-solid interfaces. Using a system in which the planes are highly close-packed can enhance the probability of interactions and the degree of overlap between vibrational density of states (VDOS) of atoms forming at interfaces, leading to a reduced ITR. Thus, an accurate understanding of thermal characteristics at the GB can be formulated by selecting a proper bin size. Published by AIP Publishing. [http://dx

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“…That model was extended beyond nearest neighbors in [20] for fcc and hcp metals, but only for electron densities which deviate less than 10% from equilibrium. Analytical expressions for the MD EAM, valid for any choice of cutoff distance, were introduced in [21]. The authors followed a similar approach as in [18], deriving F(ρ) using the energy expression of [19] while taking a different functional form for the electron density functions in order to allow for multiple-neighbor interactions.…”

Section: Embedded-atom Models In Molecular Dynamicsmentioning

confidence: 99%

Peridynamic State-Based Models and the Embedded-Atom Model

Seleson

Parks

Gunzburger

2014

Commun. comput. phys.

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Abstract. We investigate connections between nonlocal continuum models and molecular dynamics. A continuous upscaling of molecular dynamics models of the form of the embedded-atom model is presented, providing means for simulating molecular dynamics systems at greatly reduced cost. Results are presented for structured and structureless material models, supported by computational experiments. The nonlocal continuum models are shown to be instances of the state-based peridynamics theory. Connections relating multibody peridynamic models and upscaled nonlocal continuum models are derived.

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Analytic embedded-atom potentials for fcc metals: Application to liquid and solid copper

Cited by 183 publications

References 25 publications

Morphology evolution of thermally annealed polycrystalline thin films

Morphology evolution of thermally annealed polycrystalline thin films

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

Peridynamic State-Based Models and the Embedded-Atom Model

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