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• W1981407770 abstract "The thermodynamical behaviour of icosahedral, multilayer Pd–Pt clusters is addressed using a combination of simulation tools, mainly parallel tempering Monte Carlo. A preferential swapping trial move is introduced to increase the chance of successfully exchanging Pd and Pt atoms in the cluster. The 2-, 3- and 4-shell, Pd-rich clusters have been studied. We generally find that the clusters melt at a temperature significantly below the bulk melting point at the same corresponding composition. More interestingly, for the smaller clusters melting is initiated by a solid–solution intermediate phase in which the overall icosahedral frame remains, but the Pd and Pt atoms can swap sites. The transition to this solid–solution phase is seen to have a continuous, second-order like character, which is interpreted from the similarity between the present system with the ferromagnetic Ising model on the 3D cubic lattice. As the cluster grows, the onion-ring structure becomes thermodynamically unstable. The 4-layer cluster already exhibits a solid–solution in its core at temperatures as low as 100 K. The bulk behaviour is thus recovered at very small scales." @default.
• W1981407770 created "2016-06-24" @default.
• W1981407770 creator A5018066763 @default.
• W1981407770 date "2008-01-01" @default.
• W1981407770 modified "2023-10-01" @default.
• W1981407770 title "Solid-solution precursor to melting in onion-ring Pd–Pt nanoclusters: a case of second-order-like phase change?" @default.
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• W1981407770 doi "https://doi.org/10.1039/b702732j" @default.
• W1981407770 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18447010" @default.
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