Superficial segregation, wetting, and dynamical equilibrium in bimetallic clusters: A Monte Carlo study

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Complete miscibility between different crystallographic structures : Monte Carlo simulations of Cu-Ag deposited on Cu(001)

International audienceMonte Carlo simulations of an Ag$_c$Cu$_{1-c}$ monolayer deposited onto Cu(001) show that a complete solubility of two elements adopting different crystallographic structures can be observed in the surface, while experimental bulk phase diagrams preclude a similar phenomenon in the bulk. While the deposited pure Ag monolayer is pseudo-hexagonal and the pure Cu monolayer is square and pseudomorphic, for intermediate concentrations a disordered state appears in which square and hexagonal environments, respectively due to Cu and Ag coexist. As a result, the surface phase diagram does not present any miscibility gap at 650 K

Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutile TiO 2

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