A Monte Carlo study of the thermal properties of Cu3Au low index surfaces

Hou, Marc; Azzaoui, M. El

doi:10.1016/s0039-6028(96)01330-1

Cited by 30 publications

(15 citation statements)

References 36 publications

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“…Since previous theoretical and experimental studies of this effect are scarce and report very scattered values, 7,19,20,23 our state-ofthe-art calculations pinpoint a reliable and quantitative value for the amount of Au segregation. Our theoretical findings support a fairly strong segregation effect, between 50% and 75% Au composition, depending on chemical potentials.…”

Section: Discussionmentioning

confidence: 80%

“…Huang et al 20 used reflection electron microscopy to find evidence of gold enrichment at the surface as well. 23 found 40% Au in the first surface layer and that segregation occurs only in the topmost layer. Theoretical papers using Monte Carlo simulations in combination with classical interatomic potentials (in which the electronic degrees of freedom are not explicitly included) also report Au segregation to the (111) surface.…”

Section: Introductionmentioning

confidence: 97%

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First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

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Fontes

Niehus

et al. 2012

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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Articles you may be interested inEffect of gold subsurface layer on the surface activity and segregation in Pt/Au/Pt3M (where M = 3d transition metals) alloy catalyst from first-principles J. Chem. Phys. 142, 034707 (2015); 10.1063/1.4905919Catalytic activity of Pd ensembles over Au(111) surface for CO oxidation: A first-principles study Position of segregated Al atoms and the work function: Experimental low energy electron diffraction intensity analysis and first-principles calculation of the ( √ 3 × √ 3 ) R 30 ° superlattice phase on the (111) surface of a Cu -9 at. % Al alloy A combination of first-principles calculations based on density-functional theory, pseudopotentials, and x-ray photoelectron spectroscopy (XPS) measurements is used in order to study Au segregation in Cu 3 Au(111) surfaces. Our theoretical results suggest Au compositions from 50% to 75% in the topmost layer, depending on the chemical potentials of the atomic species. This strong Au segregation is restricted to the topmost surface plane and it is supported by the XPS measurements in a semiquantitative manner.

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Section: Discussionmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 97%

First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

Moreira

Fontes

Niehus

et al. 2012

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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“…Researchers have carried out considerably detailed work to investigate the metallic alloys' surface properties. For example, Hou and Azzaoui studied the thermal properties of Cu 3 Au low index surfaces,1 Lin, Wang and Liao et al investigated the crystalline structure and the magnetic properties of Co x Ni 1− x /Cu 3 Au (100) films,2 Niehus and Calderon et al studied a thin two‐dimensional monocrystalline film of V 2 O 3 (0001) grown on a Cu 3 Au (001) surface 3. However, most of the surface features are directly affected by the point defects.…”

Section: Introductionmentioning

confidence: 99%

Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface

Wen¹,

Zhang²,

Zhang³

et al. 2011

Surface & Interface Analysis

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The structural properties, the formation and migration energies of a single vacancy migrating intralayer and interlayer in the CuAu-terminated (110) surface of Cu 3 Au ordered alloy have been calculated and discussed by using the modified analytical embedded-atom method (MAEAM) and molecular dynamics (MD) methods. The surface layer exhibits rippling that the Au atoms are raised above Cu atoms about 0.117 Å in the topmost layer. The displacements of the topmost two layers are comparatively larger, while the third layer relaxes slightly and there are no changes in the nether layers. From energy minimization, the vacancy is most likely to be formed in the first layer (1L), especially on the Au site. The surface vacancy shows the smallest formation energy compared to the interlayer and bulk vacancies, while the corresponding value converges after the fifth layer (5L). For Cu vacancy originally sited in the second layer (2L) and migrated intralayer and interlayer, the diffusion without causing the local disorder is the most favorable, and the vacancy tends to migrate to the topmost layer. In the topmost layer of the CuAu-terminated (110) surface, the circularity path is preferred over the beeline path.

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“…All theoretical [26][27][28][29][30] and experimental [25,[31][32][33][34] papers devoted to changes in the (0 0 1) surface layer composition with increasing sample temperature showed that it changes in a continuous manner during this increase and the stoichiometric composition is not achieved even at temperatures as high as 1000 K.…”

Section: Introductionmentioning

confidence: 99%

Directional elastic peak electron spectroscopy in the investigation of order–disorder transition in the Cu3Au(001) surface layer: Measurements and SSC calculations

Rok¹,

Mróz²

2009

Journal of Alloys and Compounds

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A Monte Carlo study of the thermal properties of Cu3Au low index surfaces

Cited by 30 publications

References 36 publications

First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface

Directional elastic peak electron spectroscopy in the investigation of order–disorder transition in the Cu3Au(001) surface layer: Measurements and SSC calculations

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A Monte Carlo study of the thermal properties of Cu3Au low index surfaces

Cited by 30 publications

References 36 publications

First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

Study of the structural and atomic diffusive properties of the ordered Cu3Au (110) surface

Directional elastic peak electron spectroscopy in the investigation of order–disorder transition in the Cu3Au(001) surface layer: Measurements and SSC calculations

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Study of the structural and atomic diffusive properties of the ordered Cu₃Au (110) surface