An embedded-atom potential for the Cu–Ag system

Williams, Pharrell; Mishin, Y.; Hamilton, J. C.

doi:10.1088/0965-0393/14/5/002

Cited by 502 publications

(321 citation statements)

References 49 publications

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“…Interactions between the atoms were modeled by embedded-atom method potentials for copper 21 and the Cu-Ag system. 22 The binary potential reproduces the eutectic phase diagram of the Cu-Ag system in semi-quantitative agreement with experiment. 23 Cu was chosen as component 1 and Ag as component 2.…”

Section: Methodology Of Atomistic Simulations a Simulated Systemssupporting

confidence: 68%

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Frolov

Mishin

2012

Phys. Rev. B

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The thermodynamic theory of coherent interfaces developed in Part I of this work is applied to grain boundaries (GBs) subject to non-hydrostatic elastic deformations. We derive expressions for the GB free energy as the reversible work of GB formation under stress. We also present a generalized adsorption equation whose differential coefficients define the GB segregation, GB stress tensor, GB excess volume, and GB excess shear. The generalized adsorption equation generates a set of Maxwell relations describing cross-effects between different GB properties. The theory is applied to atomistic simulations of a symmetrical tilt GB in Cu and Cu-Ag alloys.Using a combination of molecular dynamics and Monte Carlo methods, we compute a number of GB excess quantities and their dependencies on the applied stresses, temperature and chemical composition in the grains.We also test several Maxwell relations and obtain excellent agreement between the theory and simulations.

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Section: Methodology Of Atomistic Simulations a Simulated Systemssupporting

confidence: 68%

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Frolov

Mishin

2012

Phys. Rev. B

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“…Moreover, BCS values are also compared to experimental results [16,54,69,[71][72][73][74][75][76][77][78], as well as barriers obtained from our nudged-elasticband (NEB) calculations using an embedded atom method interatomic potential [79]. Activation barriers for selected processes are listed in Table I.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

Formation and morphological evolution of self-similar 3D nanostructures on weakly interacting substrates

Lü

Almyras

Gervilla

et al. 2018

Phys. Rev. Materials

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Vapor condensation on weakly interacting substrates leads to the formation of three-dimensional (3D) nanoscale islands (i.e., nanostructures). While it is widely accepted that this process is driven by minimization of the total film/substrate surface and interface energy, current film-growth theory cannot fully explain the atomic-scale mechanisms and pathways by which 3D island formation and morphological evolution occurs. Here, we use kinetic Monte Carlo simulations to describe the dynamic evolution of single-island shapes during deposition of Ag on weakly interacting substrates. The results show that 3D island shapes evolve in a self-similar manner, exhibiting a constant height-to-radius aspect ratio, which is a function of the growth temperature. Furthermore, our results reveal the following chain of atomic-scale events that lead to compact 3D island shapes: 3D nuclei are first formed due to facile adatom ascent at single-layer island steps, followed by the development of sidewall facets bounding the islands, which in turn facilitates upward diffusion from the base to the top of the islands. The limiting atomic process which determines the island height, for a given number of deposited atoms, is the temperature-dependent rate at which adatoms cross from sidewall facets to the island top. The overall findings of this study provide insights into the directed growth of metal nanostructures with controlled shapes on weakly interacting substrates, including two-dimensional crystals, for use in catalytic and nanoelectronic applications.

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“…It was therefore necessary to create equilibrium segregation of Ag in the simulated models. To this end, we used the semi-grand canonical Monte Carlo method [23] with Cu-Ag interactions modeled with the embedded-atom potential [24]. At each temperature T , the desired equilibrium chemical composition c inside the grains was established by adjusting the imposed chemical potential difference ∆µ between Ag and Cu.…”

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confidence: 99%

Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries

2013

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Recent experimental measurements of Ag impurity diffusion in the Σ5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85, 144104 (2012)]. On the other hand, atomistic computer simulations have recently discovered phase transformations in high-angle GBs in metals [Frolov et al., Nature Communications, 4, 1899(2013]. In this paper we report on atomistic simulations of Ag diffusion and segregation in two different structural phases of the Cu Σ5 (310) GB which transform to each other with temperature. The obtained excellent agreement with the experimental data validates the hypothesis that the unusual diffusion behavior seen in the experiment was caused by a phase transformation. The simulations also predict that the low-temperature GB phase exhibits a monolayer segregation pattern while the high-temperature phase features a bilayer segregation. Together, the simulations and experiment provide the first convincing evidence for the existence of structural phase transformations in high-angle metallic GBs and demonstrate the possibility of their detection by GB diffusion measurements and atomistic simulations.Motivation. Structural transformations at grain boundaries (GBs) are of fundamental interest and can have a significant impact on microstructure, mechanical behavior and transport properties of polycrystalline materials [1,2]. A number of GB phases have been found in alloys [3] and ceramic materials [4,5], where they often appear in the form of intergranular thin films and are referred to as "complexions" [6]. In metallic alloys, several phases with discrete thickness have been observed, such as the segregated bilayer structure believed to be responsible for the liquid-layer embrittlement effect [7]. However, despite

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An embedded-atom potential for the Cu–Ag system

Cited by 502 publications

References 49 publications

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Formation and morphological evolution of self-similar 3D nanostructures on weakly interacting substrates

Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries

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