SELECTA training seminar: computational studies of metallic-hybridic materials

On the 4th May 2016, Prof. Christina E Lekka from University of Ioannina (UoI) presented the SELECTA training seminar «Computational studies of metallic-hybridic materials» which took place in the Sala de Graus 2, Facultat de Ciències, Department of Physics of the Autonomous University of Barcelona (UAB). Computational studies of metallic materials at different length scales were presented, aiming to train the SELECTA UAB’s early stage researchers (ESRs), to transfer the knowledge and to disseminate the UoI’s ERS (C. Cutrano) calculations in order to trigger fruitful discussions and collaborations within the project’s partners. Simulations of Cu and Al-based surfaces and FeCu coating were shown while their potential role for environmentally sustainable applications under the SELECTA project’s requirements were also discussed.

The presented calculations covered different scales starting from 'first principles' up to large- scale semi - empirical molecular dynamics simulations. Emphasis was given in the fundamental understanding through the electronic origin of the structural, magnetic and mechanical properties, focusing on the materials’ design with predetermined properties, suitable for new technological applications. Metal hybrids with graphene or carbon nanotubes were also investigated with respect to their interesting applications in nanoelectronic and catalysis. Scientific discussions for the interpretation of the UAB experimental data using the UoI calculations targeting on the design of a smart magnetic material followed until 6th May while special attention was given on the transfer of knowledge, the dissemination and on a joint manuscript publication.