Correlated Jump-Exchange Processes in the Diffusion of Ag on Ag(110)

Ferrando, Riccardo

doi:10.1103/physrevlett.76.4195

Cited by 81 publications

(29 citation statements)

References 38 publications

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“…[71][72][73][74] It implies the simultaneous exchange movements of several atoms in which the adatom appears to travel a longer distance than what it actually does. For instance, let us consider Cu ͑001͒ substrate.…”

Section: E Other Examplesmentioning

confidence: 99%

Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces

2007

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Numerical calculation of minimum-energy paths and activation energy barriers for various atomic diffusion processes on fcc metal surfaces are presented. The computational method employed is the action-derived molecular dynamics that searches the approximate Newtonian trajectory on potential-energy surfaces. The minimization of a modified action, which facilitates the conservation of total energy and the control of kinetic energy, enables us to find efficiently the minimum-energy paths of complex microscopic processes. Diverse diffusion mechanisms on flat fcc substrates are investigated in this first part of the series. More complicated systems including surface steps are simulated in paper II.

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Section: E Other Examplesmentioning

confidence: 99%

Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces

2007

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“…Push-out/exchange Direct hopping Push-out/exchange Direct hopping Push-out/exchange Direct hopping (111) terrace steps [88], as well as for affecting or modifying diffusion pathways at finite temperatures, as in the case of Ag migration on Ag(110) [115].…”

Section: Ti Ad Interlayer Transportmentioning

confidence: 99%

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

et al. 2018

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We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (Ti ad ) migration on, and descent from, square TiN 100 epitaxial islands on TiN(001) at temperatures (T ) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for Ti ad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T 1500 K. We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

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“…The transition barriers for the type I atoms are estimated from the adatom migration barriers on (111), (100) and in-channel (110) oriented surfaces calculated in Refs. [18,19]. Although these values are the best estimates for the surface transitions they may be less accurate for some other configurations possessing the same number of |N .…”

Section: A the Configuration Energy And Migration Barriersmentioning

confidence: 93%

“…3). [19], Au [18]). The zero barriers correspond to transitions and configurations that have been tested by numerical experiment to be so unimportant that an accurate determination is unnecessary.…”

Section: A the Configuration Energy And Migration Barriersmentioning

confidence: 99%

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Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations

Numazawa

Smith

2011

Phys. Rev. E

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Citation: NUMAZAWA, S. and SMITH, R., 2011. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations.Physical Review E, 84 (4), 046714.Additional Information:• Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

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Correlated Jump-Exchange Processes in the Diffusion of Ag on Ag(110)

Cited by 81 publications

References 38 publications

Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces

Transition-pathway models of atomic diffusion on fcc metal surfaces. I. Flat surfaces

Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations

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