Ordering and surface segregation in Co$_{1−c}$Pt$_c$ nanoparticles: A theoretical study from surface alloys to nanoalloys - CEA - Université Paris-Saclay Accéder directement au contenu
Article Dans Une Revue Physical Review B Année : 2015

Ordering and surface segregation in Co$_{1−c}$Pt$_c$ nanoparticles: A theoretical study from surface alloys to nanoalloys

Résumé

Monte Carlo simulations within a tight-binding Ising model (TBIM) have been performed on bulk, surfaces, and nanoclusters of Co$_{1−c}$Pt$_c$ alloys in order to describe and understand the competition or synergy between surface segregation and chemical ordering phenomena in nanoalloys. Considering effective pair interactions (EPIs) up to the third neighbors, we put in evidence new ordered phases at low temperature in the Co-Pt bulk phase diagram. On the infinite (100) and (111) surfaces, the Pt surface segregation leads to select the Pt-rich plan at the surface without modification of the bulk ordering in the (100) orientation but with an extension of the ordering on a larger composition range in the (111) orientation as compared to the bulk. The truncated octahedron clusters of 405 and 1289 atoms are studied. Their chemical structure is compared in their core with the bulk phase diagram and in their facets with the (111) and (100) infinite surfaces segregation isotherms. The cluster core presents an asymmetry as compared to the bulk phase diagram. The (111) facets are similar to the (111) surface, whereas the (100) facets present geometrical frustrations for the segregation versus core ordering
Fichier principal
Vignette du fichier
PhysRevB.91.035407_2015.pdf (2.29 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

cea-03188718 , version 1 (13-10-2021)

Identifiants

Citer

A. Lopes, G. Tréglia, C. Mottet, B. Legrand. Ordering and surface segregation in Co$_{1−c}$Pt$_c$ nanoparticles: A theoretical study from surface alloys to nanoalloys. Physical Review B, 2015, 91 (3), pp.035407. ⟨10.1103/PhysRevB.91.035407⟩. ⟨cea-03188718⟩
63 Consultations
75 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More