Modeling perfect crystals is the first step in understanding properties of solids. However, it is defects (impurities, vacancies), surfaces and interfaces that have large impact on properties of real materials. For example, vacancies and/or interstitial impurities in a host lattice causes local deformations of the lattice and modification of the electronic structure. Next, in case of surfaces, the energy of adsorption and dissociation of molecules on surfaces plays a critical role in technological processes such as chemical vapor deposition, catalysis, and corrosion. Last, but not least, interfaces are present in most materials and have large impact on mechanical properties such as stiffness and yield strength. As in many cases systematic experimental information is hard to obtain, so computational modeling is of great help.

The aim of he workshop is to provide an introduction to the functionality in MedeA. MedeA is an environment for computer assisted design of materials – its name stands for “Materials Exploration and Design Analysis” and these words aptly describe MedeA’s function. MedeA focuses on the properties of solids, surfaces and interfaces of inorganic materials, but can also be applied to organic matter as well.

MedeA is designed to address most materials issues such as structural, thermal, mechanical, chemical, electronic, optical, and magnetic properties of bulk materials, layered materials, surfaces and interfaces. MedeA’s simulation and informatics modules may be used individually, but the full power of the software lies in the use of these two methodologies in tandem.

Participants learn how to search the databases for a specific compound or property, and how to start computations with the quantum mechanical software. Participation in the workshop is free of charge and the number of participants is limited by the size of the teaching laboratory. Participants coming outside Warsaw may book rooms in one of the hotels close to ICM.

Date: September 5-6, 2006 (Tue & Wed), from 10 a.m. to 5 p.m.

Location: Site ICM /G, Warsaw University, Zwirki i Wigury 93, room 3083 (3rd floor)

Instructor: Dr. Alexander Mavromaras

Registration: jp@icm.edu.pl (Dr. Jacek Piechota)