Energy barriers for diffusion on heterogeneous stepped metal surfaces: Ag/Cu(110)

Sbiaai, K.; Boughaleb, Y.; Mazroui, M.; Hajjaji, Abdelowahed; Kara, Abdelkader

doi:10.1016/j.tsf.2013.09.064

Cited by 36 publications

(39 citation statements)

References 39 publications

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“…In Table , we have reported the all values concerning diffusion barriers of the heterogeneous system Cu/Ag(110) computed at zero Kelvin. These results are compared with those obtained earlier for Ag/Cu(110) system and lead to several observations. First of all, for Cu/Ag(110), the activation barrier corresponding to channel–channel diffusion from the upper position to the lower one is found about 1.26 eV; this higher value of the barrier is due, on the one hand, to the presence of the step and on the other hand to the large stability of an adatom in the fivefold‐coordinated equilibrium site on the (110) surface because on the terrace [process (g)], the diffusion barrier is slightly lower, and it is equal to 1.20 eV.…”

Section: Resultsmentioning

confidence: 89%

“…We shall back to this point at the end of the next subsection. Overall, from this analysis, it seems that the channel–channel diffusion from the upper position to the lower one [process (c)] is very difficult or practically impossible, as well as for Ag/Cu(110) system . However, the most favored processes here are those corresponding to exchange mechanisms because of the lowest values of the barriers, which are only in the order of 0.22 eV, both near the step edge and on the terrace.…”

Section: Resultsmentioning

confidence: 99%

“…Up to now, extensive theoretical studies have indicated clearly that the EAM combined with MD simulations is a powerful tool for studying several phenomena in condensed matter physics . The main purpose of this work is to calculate different quantities characterizing the diffusion process on metallic surfaces such as: static and dynamic activation energy for different processes on metallic surface, jump rate, and diffusion coefficient.…”

Section: Model and Methodsmentioning

confidence: 99%

“…This is indeed a subject of fundamental interest both from theoretical and experimental points of view. More recently, a considerable amount of papers have been published in this field, on metals, and on semi‐conductor surfaces . The mean reason of this widespread interest towards this problem is due essentially to the important physical applications that include adsorbate on crystal surfaces, solid electrolytes for batteries and fuel cells, advanced materials like super‐alloys with superior properties at elevated temperatures, and thin film growth among others.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

Sbiaai

Elkoraychy

Mazroui

et al. 2015

Surface & Interface Analysis

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A molecular-dynamics simulation study has been performed to investigate the Cu adatom diffusion on the (110) stepped surfaces of Ag, using interatomic potentials described by the embedded atom method. We have systematically calculated the energy barriers for different possible diffusion mechanisms, which occur on the terrace and near the step edge. Our findings show that the predominant atomistic diffusion process at step edge and on the terrace is the exchange mechanism with anES barrier about 220 meV lower than that via jumping (290 meV), indicating that the incorporation of Cu adatom into Ag (110) is 'easier' than making a jump on the surface. On the other hand, the calculation of the Ehrlich-Schwoebel (ES) barrier demonstrates that this quantity is equal to 0 meV for the exchange process near the step edge and about 60 meV for channel-channel migration. Thus, the mass transport across steps may be important due to the lack of the ES barriers for exchange mechanism, revealing the possible layer-by-layer growth mode for our heterogeneous system.

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Section: Resultsmentioning

confidence: 89%

Section: Resultsmentioning

confidence: 99%

Section: Model and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

Sbiaai

Elkoraychy

Mazroui

et al. 2015

Surface & Interface Analysis

Self Cite

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show abstract

“…[113][114][115] Unlike Chandross, who examined only equal-size clusters, Grammatikopoulos et al explicitly investigated the sintering behavior of clusters differing significantly in size. [113][114][115] Unlike Chandross, who examined only equal-size clusters, Grammatikopoulos et al explicitly investigated the sintering behavior of clusters differing significantly in size.…”

Section: Coalescence Between Different-element Clustersmentioning

confidence: 99%

Computational Modeling of Nanoparticle Coalescence

Grammatikopoulos

Sowwan

Kioseoglou

2019

Advcd Theory and Sims

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The coalescence of nanoclusters fabricated in the gas phase is a fundamental growth mechanism determining cluster shapes, sizes, compositions, and structures, with resultant effects on practically all of their physical and chemical properties. Furthermore, coalescence can affect properties of larger structures that consist of nanoparticles as their elementary building blocks, such as the fractal dimension of cluster aggregates and the porosity and conductance of thin films. Therefore, it comes as no surprise that a great body of research, both experimental and theoretical, has focused on nanoparticle coalescence over the course of the past few decades. This review attempts to summarize the most important recent results from computational studies on nanoparticle coalescence and draw parallels between theoretical and experimental findings. The approach used here aspires to explain nanoparticle coalescence within the framework of a single intuitive narrative by integrating previous results obtained using various methods by the authors and others. Simultaneously, it is discussed where understanding and controlling (i.e., enhancing or inhibiting) nanoparticle coalescence can have great technological interest.

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Long jumps contribution to the adatom diffusion process near the step edge: The case of Ag/Cu(110)

Sbiaai

Boughaleb

Kara

et al. 2013

Phys. Status Solidi B

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In this work, the diffusion of a single Ag adatom on a low‐index Cu surface (110) in the presence of a step edge is studied using the embedded‐atom method (EAM). Molecular static simulation is carried out in order to calculate the activation energy of different diffusion processes. Our findings are in a good agreement with results existing in the literature indicating that adatom diffusion via jump process is more favored than the other mechanisms. The activation energy corresponding to diffusing via hopping is found to be 0.25 eV (at 0 K). On the other hand, the activation barrier calculated by molecular dynamics (MD) simulation for a large range of temperature (310–500 K) is found to be around 0.25 eV for both upper and lower position leading to a good agreement between static and dynamic calculations. The prefactor for Ag adatom self‐diffusion via hopping on Cu(110) surface near the step edge is examined. The results show that the prefactors are 2.7 and 3.6 × 104 cm2 s−1 for the upper and lower position, respectively. This is in line with the value of 10−3 cm2 s−1 that is generally adopted. We also found that long jumps occur frequently in this system and their contribution cannot be neglected.

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Energy barriers for diffusion on heterogeneous stepped metal surfaces: Ag/Cu(110)

Cited by 36 publications

References 39 publications

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

Energetics and heterodiffusion of Cu on Ag(110) stepped surfaces

Computational Modeling of Nanoparticle Coalescence

Long jumps contribution to the adatom diffusion process near the step edge: The case of Ag/Cu(110)

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