Modeling real materials from first principles

 

Point defects

Solid state diffusion

Interfaces & Grain boundaries

 

 

Two days workshop on Sept. 5-6, 2006

in ICM, Warsaw University, Poland

(satellite event to E-MRS Fall Meeting 2006)

 

 

 

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. Furthermore, 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. And 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 the 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)

 

 

 

Pole tekstowe: Agenda for Tuesday, 5 September 2006 10:00 – 10:30 Welcome and introduction 10:30 – 11:30 Computing materials properties with MedeA 1. The MedeA software platform a. InfoMaticA search & data retrieval b. VASP (Vienna Ab-initio Simulation Package) – Overview c. MT-Phonon - Overview 2. Agenda for hands on training a. Towards modeling solid state diffusion b. Working with heterogeneous interfaces 11:30 – 12:45 Hands-On Session I I.A Structure search and retrieval I.B. Heat of formation I.C Structure Optimization 12:45 – 13:00 Summary of session I 13:00 – 14:00 Lunch 14:00 – 15:30 Hands-On session II II.A. Working with interstitial and substitiutional defects II.B. Transition state search “by hand” II.C Calculating diffusion activation barriers 15:30 – 16:00 Summary of session II 16:00 – 17.00 Open workshop Agenda for Wednesday, 6 September 2006 10:00 – 10:30 Summary of previous day 10:30 – 11:00 Solid states diffusion 1. Wert-Zener model for diffusion coefficients 2. Temperature dependence – The role of Phonon calculations 11:00 – 11:30 Working with surfaces and interfaces 1. Overview a. Surfaces b. Interfaces & grain boundaries 11:30 – 12:30 Hands-on Session III III.A. Using the MedeA Interface builder III.B Controlling interface termination 12:30 – 13:00 Wrap up and discussion 13:00 – 14:00 Lunch 14:00 – Open session