Article Dans Une Revue The Journal of Chemical Physics Année : 2013

Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys

Résumé

The energy landscape and kinetics of medium-sized Ag-Au and Ag-Ni nanoalloy particles are explored via a discrete path sampling approach, focusing on rearrangements connecting regions differing in chemical order. The highly miscible Ag27Au28 supports a large number of nearly degenerate icosahedral homotops. The transformation from reverse core-shell to core-shell involves large displacements away from the icosahedron through elementary steps corresponding to surface diffusion and vacancy formation. The immiscible Ag42Ni13 naturally forms an asymmetric core-shell structure, and about 10 eV is required to extrude the nickel core to the surface. The corresponding transformation occurs via a long and smooth sequence of surface displacements. For both systems the rearrangement kinetics exhibit Arrhenius behavior. These results are discussed in the light of experimental observations.

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hal-03229803 , version 1 (26-05-2021)

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Florent Calvo, A. Fortunelli, F. Negreiros, D. Wales. Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys. The Journal of Chemical Physics, 2013, 139 (11), pp.111102. ⟨10.1063/1.4821582⟩. ⟨hal-03229803⟩
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