MERGING ATOMISTIC AND CONTINUUM ANALYSIS OF NANOMETER LENGTH-SCALE METAL-OXIDE SYSTEMS FOR ENERGY AND CATALYSIS APPLICATIONS

Objective

The stability of thin films in contact with different materials is a critical issue for a wide range of modern devices, including high-k films in the microelectronics industry, metal electrodes for fuel cells, and nanometer sized particles on oxides for catalysis. Some groups are working on thermodynamic analysis of thin film stability, who correlate relative interface energies with dopant adsorption. While this provides important thermodynamic parameters which can be used to evaluate the stability of thin films, information on the detailed atomistic structure and chemistry of the same interfaces needs to be correlated with the thermodynamic approach. Other groups use advanced characterization approaches to determine local atomistic structure and chemistry, and theoretical groups explore interface structure and energy through computational methods. It is the goal of this project to bridge between these working groups. This project will establish an environment to promote communication and collaboration between groups using thermodynamic approaches with groups studying the atomistic structure of interfaces, since bridging this particular scientific gap has the potential to result in new design criteria for advanced material systems. The project is based on a core group of European, and International partners, who have realized that such a form of communication is critical to advancing the field of interface science and interface based technology. The partners will establish structured programs for discussion via focused public workshops and summer schools, and via scientific exchange. While the core group of partners is academic, European industry will be involved in the structured discussions. The expected impact from this four-year project is methods to correlate between thermodynamic analyses of interfaces with atomistic structure. This will provide new approaches to understanding interface stability, adhesion and interface dependent functional properties.

Fields of science

• natural sciencesphysical sciencesthermodynamics
• natural sciencescomputer and information sciencescomputational science
• engineering and technologymaterials engineeringcoating and films
• natural sciencesphysical scienceselectromagnetism and electronicsmicroelectronics
• natural scienceschemical sciencescatalysis

Keywords

• Thin film stability
• adsorption and segregation
• first-principles calculations
• interface chemistry
• interface structure
• interface thermodynamics
• nanoscale characterization techniques

Programme(s)

• FP7-NMP - Specific Programme "Cooperation": Nanosciences, Nanotechnologies, Materials and new Production Technologies

Topic(s)

• NMP-2008-2.6-3 - Coordinated actions with Materials researchers in major world regions

Call for proposal

FP7-NMP-2008-CSA-2
See other projects for this call

Funding Scheme

Coordinator

Participants (15)