Directory
Christine MOTTET
| When |
Oct 19, 2016 à 10:30 AM |
|---|---|
| Where |
Grande salle cbp LR6 |
| Contact |
D. Loffreda |
Ordering and surface segregation in miscible Nanoalloys : cases of Co-Pt, Pd-Au and Pd-Pt
TBANanoalloys are commonly nanoparticles of alloys where both size and composition influence their structures and properties. The surface is the place where segregation potentially occurs, whereas the core can be chemically ordered according to the bulk phase diagram. The chemical arrangement at the surface plays a major role in catalysis whereas optical and magnetic properties are sensible to the overall chemical configuration.
Using Monte Carlo simulations in canonical and semi-grand canonical ensembles and tight-binding semi-empirical potentials, we optimize the equilibrium atomic and chemical structure not only at zero Kelvin (fundamental state) but also at finite temperature at which the nanoparticles are used (catalysis, magnetic data storage, plasmonic, ...) and for which the knowledge of phase diagrams of nanoalloys is valuable.