A multi-scale Monte Carlo study of oxide structures on the Cu(100) surface

Jaatinen, Sampsa; Rusanen, Marko; Salo, Petri

doi:10.1016/j.susc.2007.02.031

Cited by 6 publications

(2 citation statements)

References 36 publications

(39 reference statements)

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“…Therefore the MR reconstruction is more stable at higher oxygen coverages. Electrostatically, the driving mechanism for oxygen overlayer formation has been related to long-range Coulomb interaction [152][153][154][155][156][157] , and the small size of the c(2 × 2) domains to repulsion between O adatoms and Cu and O adatoms. At coverages where the O atoms have nowhere to form distinct c(2 × 2) domains the phase transition occurs to minimize high O-O repulsion.…”

Section: Cu(100)mentioning

confidence: 99%

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Gattinoni

Michaelides

2015

Surface Science Reports

270

258

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The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and better understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu 2 O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been proven to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.

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Section: Cu(100)mentioning

confidence: 99%

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Gattinoni

Michaelides

2015

Surface Science Reports

270

258

View full text Add to dashboard Cite

show abstract

“…Although there have been several theoretical studies on the oxidation kinetics based on pure metal surfaces such as Al, [28][29][30] Pt, 39,40 and Cu, 41,42 the oxidation kinetics on alloy surfaces have been much less explored. The complex nature of the interatomic interactions makes it difficult to simulate oxidation of metal alloys and metal-oxide heterophase interfaces.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation study of nanoscale passive oxide growth on Ni-Al alloy surfaces at low temperatures

Sankaranarayanan

Ramanathan

2008

Phys. Rev. B

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Oxidation kinetics of Ni-Al ͑100͒ alloy surface is investigated at low temperatures ͑300-600 K͒ and at different gas pressures using molecular dynamics ͑MD͒ simulations with dynamic charge transfer between atoms. Monte Carlo simulations employing the bond order simulation model are used to generate the surface segregated minimum energy initial alloy configurations for use in the MD simulations. In the simulated temperature-pressure-composition regime for Ni-Al alloys, we find that the oxide growth curves follow a logarithmic law beyond an initial transient regime. The oxidation rates for Ni-Al alloys were found to decrease with increasing Ni composition. Structure and dynamical correlations in the metal/oxide/gas environments are used to gain insights into the evolution and morphology of the growing oxide film. Oxidation of Ni-Al alloys is characterized by the absence of Ni-O bond formation. Oxide films formed on the various simulated metal surfaces are amorphous in nature and have a limiting thickness ranging from ϳ1.7 nm for pure Al to 1.1 nm for 15% Ni-Al surfaces. Oxide scale analysis indicates significant charge transfer as well as variation in the morphology and structure of the oxide film formed on pure Al and 5% Ni-Al alloy. For oxide scales thicker than 1 nm, the oxide structure in case of pure Al exhibits a mixed tetrahedral ͑AlO 4 ϳ 37%͒ and octahedral ͑AlO 6 ϳ 19%͒ environment, whereas the oxide scale on Ni-Al alloy surface is almost entirely composed of tetrahedral environment ͑AlO 4 ϳ 60%͒ with very little AlO 6 ͑Ͻ1%͒. The oxide growth kinetic curves are fitted to Arrhenius-type plots to get an estimate of the activation energy barriers for metal oxidation. The activation energy barrier for oxidation on pure Al was found to be 0.3 eV lower than that on 5% Ni-Al surface. Atomistic observations as well as calculated dynamical correlation functions indicate a layer by layer growth on pure Al, whereas a transition from an initial island growth mode ͑Ͻ75 ps͒ to a layer by layer mode ͑Ͼ100 ps͒ occurs in case of 5% Ni-Al alloy. The oxide growth on both pure Al and Ni-Al alloy surfaces occurs by inward anion and outward cation diffusions. The cation diffusion in both the cases is similar, whereas the anion diffusion in case of 5% Ni-Al is 25% lower than pure Al, thereby resulting in reduced self-limiting thickness of oxide scale on the alloy surface. The simulation findings agree well with previously reported experimental observations of oxidation on Ni-Al alloy surface.

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First-principles study of the adsorption of oxygen atoms on copper nanowires

Zhang

2012

Sci. China Phys. Mech. Astron.

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A multi-scale Monte Carlo study of oxide structures on the Cu(100) surface

Cited by 6 publications

References 36 publications

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Molecular dynamics simulation study of nanoscale passive oxide growth on Ni-Al alloy surfaces at low temperatures

First-principles study of the adsorption of oxygen atoms on copper nanowires

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