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Journal Articles Faraday Discussions Year : 2022

Combined atomistic simulations to explore metastability and substrate effects in Ag-Co nanoalloy systems

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Abstract

The Ag/Co nanoalloy system is a model system situated energetically at the limit of stability of the core-shell chemical ordering with respect to a simple phase separation behavior. This makes the system highly susceptible to effects of the environment, such as interaction with a substrate. However, kinetic effects may also be exploited by careful atom-by-atom particle growth that allows to lock in certain out-of-equilibrium configurations, such as off-center, quasi-Janus and even Janus type particles. In this contribution, we explore to what extent out-of-equilibrium structures are due to kinetic effects and the influence of the interaction of the particles with an amorphous carbon substrate by a joint experimental and molecular dynamics study. The simulation set up performed at 300 K and 600 K mimicks the experimental growth process. The substrate deforms the particles, but has also an ordering effect on particle orientation and particle stability. In case of growth of Ag on Co seeds, particles assume close to equilibrium quasi-Janus structure, while for the deposition of Co on Ag seeds, highly out-of-equilbrium structures with several subsurface Co clusters are obtained.
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Dates and versions

hal-03753538 , version 1 (18-08-2022)

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Abir Hizi, Georg Daniel Förster, Riccardo Ferrando, Yves Garreau, Alessandro Coati, et al.. Combined atomistic simulations to explore metastability and substrate effects in Ag-Co nanoalloy systems. Faraday Discussions, 2022, ⟨10.1039/D2FD00114D⟩. ⟨hal-03753538⟩
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