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Computing Phase Diagrams of Binary Nanoalloys

Objectif

The geometrical structures and chemical ordering (mixing/segregation) of binary nanoclusters (nanoalloys) are critical in determining their physical properties and their chemical reactivity – including their catalytic activity. The variation of these properties with cluster size and elemental composition, as well as temperature, are therefore of significant technological interest. In this project, we propose to carry out an extensive study of several key, representative binary nanoalloy systems within a unified methodological framework, combining zero Kelvin minimization and finite temperature Monte Carlo simulation, in order to obtain quantitative phase diagrams. An important aspect of the project is the combination of theoretical research carried out in the laboratory of the scientist in charge with experimental electron microscopy measurements performed by one of the collaborators within the host institution, the University of Birmingham.

Champ scientifique (EuroSciVoc)

Programme(s)

Thème(s)

Appel à propositions

FP7-PEOPLE-2010-IEF
Voir d’autres projets de cet appel

Régime de financement

MC-IEF - Intra-European Fellowships (IEF)

Coordinateur

THE UNIVERSITY OF BIRMINGHAM
Contribution de l’UE
€ 201 392,80
Adresse
Edgbaston
B15 2TT Birmingham
Royaume-Uni
Région
West Midlands (England) West Midlands Birmingham
Type d’activité
Higher or Secondary Education Establishments
Liens
Coût total
Aucune donnée