Ordering and surface segregation in Co 1-c Pt-c nanoparticles: A theoretical study from surface alloys to nanoalloys

Article

关键词: TRANSITION-METAL ALLOYS;    AUGMENTED-WAVE METHOD;    MONTE-CARLO;    FEPT NANOPARTICLES;    SHELL NANOPARTICLES;    PHASE-TRANSITION;    ATOMIC ORDER;    MODEL;    RECONSTRUCTION;    SIMULATION;   

DOI  :  10.1103/PhysRevB.91.035407

来源: SCIE

【 摘 要 】

Monte Carlo simulations within a tight-binding Ising model (TBIM) have been performed on bulk, surfaces, and nanoclusters of Co1-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.

【 授权许可】

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