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Double-segregation effect in AgxPd1-x/Ru(0001) thin film nanostructures
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 12Article in journal (Refereed) Published
Abstract [en]

We study the structural properties of ultrathin AgxPd1-x films on top of a Ru(0001) substrate. Effective interatomic interactions, obtained from first-principles calculations, have been used in Monte Carlo simulations to derive the distribution of the alloy components in a four-monolayer (4-ML) Ag-Pd film. Though Ag-Pd alloys show complete solubility in the bulk, the thin film geometry leads to a pronounced segregation between Ag and Pd atoms with a strong preference of Ag atoms toward the surface and Pd atoms toward the interface. The theoretical prediction of this double-segregation effect is strongly supported by photoelectron spectroscopy experiments carried out for 4-ML thin films. We also show, in an additional experiment, that even in the case where initially 1 ML Ag is buried under 6 ML Pd, the whole Ag ML segregates to the surface.

Place, publisher, year, edition, pages
2008. Vol. 77, no 12
Keyword [en]
coherent-potential approximation, transition-metal alloys, surface, segregation, cu-ni, 1st-principles, energy, model, pd, stability, ru(0001)
URN: urn:nbn:se:kth:diva-17425DOI: 10.1103/PhysRevB.77.125406ISI: 000254543000123ScopusID: 2-s2.0-41449117478OAI: diva2:335469
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ruban, Andrei V.
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