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Lequien, F., Creuze, J., Berthier, F., Braems, I. & Legrand, B. (2008) Superficial segregation, wetting, and dynamical equilibrium in bimetallic clusters: A Monte Carlo study. Phys. Rev. B, 78 075414. 
Added by: Richard Baschera (2016-10-21 13:38:38)   Last edited by: Richard Baschera (2016-10-21 14:08:10)
Type de référence: Article
DOI: 10.1103/PhysRevB.78.075414
Numéro d'identification (ISBN etc.): 1098-0121
Clé BibTeX: Lequien2008
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Catégories: HORSIMN
Mots-clés: alloy surface, bulk, cu-ag, intergranular segregation, nanoalloys, nanoparticles, pd, phase-transitions, shell structure, surface segregation
Créateurs: Berthier, Braems, Creuze, Legrand, Lequien
Collection: Phys. Rev. B
Consultations : 10/591
Indice de consultation : 3%
Indice de popularité : 0.75%
Using Monte Carlo simulations on a lattice-gas model within the pseudo-grand-canonical ensemble, we study the competition between superficial segregation, wetting and a core dynamical equilibrium for nanoparficles made of thousands of atoms in a system that tends to phase separate, e.g., Cu-Ag. Increasing the chemical potential difference Delta mu between Ag and Cu (or the nominal Ag concentration) at a temperature lower than the critical temperature for the phase separation in the infinite crystal, we show that the cluster goes through different stages: (i) Ag-superficial segregation that involves the vertices first, then the edges, and finally the (I 11) and (001) facets; (ii) prewetting that leads to Ag enrichment on the shells close to the cluster surface; (iii) a dynamical equilibrium that affects all the internal shells jointly, similar to the first-order phase transition due to the miscibility gap in an infinite crystal; and (iv) again standard segregation. Moreover, we show that a similar behavior occurs for the cluster facets if the temperature is lower than the critical temperatures of the first-order phase transition of the corresponding surfaces of semi-infinite crystals. A remarkable consequence of those dynamical equilibria is that very different concentrations of the facets on one hand and of the whole cluster on the other hand can be observed at a given Delta mu.
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