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EnglishMolecular dynamics simulations have been employed to study the thermodynamic stability of nanometersized Ag50Cu50 spherical particles with radius in the range between 1 and 10 nm. Four different structural arrangements of Ag and Cu atoms were considered, namely an unmixed phase in which Ag and Cu are separated by a coherent interface, two core-shell systems with Ag shells and Cu cores and vice versa and a perfect random solid solution. All of these cases share the same crystallographic arrangement of atoms but a different chemical order. Free-energy differences between the unmixed phase and the other ones were estimated according to the Bennett’s method. It is shown that free-energy differences scale inversely with the particle radius. The results obtained also provide information on fundamental thermodynamic properties such as surface and interface free energies.
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| Titolo: | Free energy differences between Ag-Cu nanophases with different chemical order | |
| Autori: | ||
| Data di pubblicazione: | 2010 | |
| Rivista: | ||
| Abstract: | Molecular dynamics simulations have been employed to study the thermodynamic stability of nanometersized Ag50Cu50 spherical particles with radius in the range between 1 and 10 nm. Four different structural arrangements of Ag and Cu atoms were considered, namely an unmixed phase in which Ag and Cu are separated by a coherent interface, two core-shell systems with Ag shells and Cu cores and vice versa and a perfect random solid solution. All of these cases share the same crystallographic arrangement of atoms but a different chemical order. Free-energy differences between the unmixed phase and the other ones were estimated according to the Bennett’s method. It is shown that free-energy differences scale inversely with the particle radius. The results obtained also provide information on fundamental thermodynamic properties such as surface and interface free energies. | |
| Handle: | http://hdl.handle.net/11584/18951 | |
| Tipologia: | 1.1 Articolo in rivista |
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