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Computing Phase Diagrams of Binary Nanoalloys

Objective

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.

Call for proposal

FP7-PEOPLE-2010-IEF
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Coordinator

THE UNIVERSITY OF BIRMINGHAM
Address
Edgbaston
B15 2TT Birmingham
United Kingdom
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 201 392,80
Administrative Contact
May Chung (Ms.)