MedeA Workshop in Paris

April 4, 2012

Contact: Dr. Alexander Mavromaras
+33 (0) 1 70 61 58 14 ext. 307


Materials Design, Inc. is thrilled to announce a two day MedeA training and workshop event in Paris, the City of Light, on the 14th and 15th of June. The workshop will take place at the Hotel Ibis Alésia. Should you require assistance in obtaining accommodations, please do not hesitate to contact us. In the mean time, we encourage you to browse the agenda below, and hope you find talks relevant to your area of expertise.


Materials Design, Inc.'s top scientists and developers, as well as special guest Prof. Georg Kresse of the University of Viena, lead developer of VASP, are on hand to deliver talks and participate in stimulating discussion on the topics we all passionately pursue.


Thursday, 14 June, 2012 - Hands on Software Training


Training will last from 09:00 until 17:00 and provide you with the opportunity for hands-on training with MedeA and the chance to interact with our scientific support team. We will provide coffee breaks as well as a buffet lunch during this all-day event. After the training, we invite you to join us at our Montrouge offices for an informal cocktail reception.


Application examples include:



  • Dielectric function of thin films (HfO2, SiO2, TiO2) to determine equivalent oxide thickness (EOT) and optical properties

  • Transport at Interfaces: Schottky barrier of Ni/Si(001) is reduced by presence of Sulfur

Energy and Power Generation

  • UO2 – Electronic, mechanical and thermal properties

  • Battery materials: Diffusivity of Li in LiCoO2

Steel and Metal Alloys

  • Temperature dependent solubility product of TiC in Fe-Cr steels

  • Mechanical Properties of Ti-Alloys (gum metals)

  • Strength of Ni Grain boundary and the effect of Boron

Display and Lighting

  • Phosphors for OLEDs: Alq3

  • Optical properties of OLED material


  • Water diffusion in contact lens materials

  • Mechanical using conformation averaging (Hill-Walpole bounds)

Thermal Conductivity

  • Thermal conductivity of molten and crystalline NaCl with pcff+

Properties from Monte Carlo Simulations

  • Density and speed of sound calculation of CO2 (single phase Monte Carlo simulations in the NPT ensemble)

  • Hydrogen solubility in cresol (two phase Monte Carlo simulations in the Gibbs ensemble; Vapor/Liquid Equilibrium)

  • Adsorption of small molecules (methane, water) in carbon nanotubes (Monte Carlo simulations in the Grand Canonical ensemble)

Friday, 15 June, 2012


08:10 Welcome Dr. Alexander Mavromaras, Materials Design, Inc.


08:15 Dr. Erich Wimmer, Materials Design, Inc.
The MedeA software environment: Current capabilities and future directions


08:45 Dr. Clive Freeman, Materials Design, Inc.
Using MedeA to compute materials properties in glasses, polymers, and other amorphous systems


09:30 Dr. Maria Entrialgo-Castaño and Dr. Xavier Rozanska, Materials Design, Inc.
Computing diffusion coefficients in amorphous systems – Application Examples and Demonstration


10:00 Coffee Break


10:30 Prof. Georg Kresse, University of Vienna
What you should know about the selfinteraction error and large scale DFT simulations for Si3N4-xHy


11:30 Dr. Walter Wolf and Dr. René Windiks, Materials Design, Inc.
Metals and alloys: Mechanical properties, thermodynamics and transport from first principles and embedding potentials


12:15 Lunch


13:45 Dr. Volker Eyert and Dr. Mikael Christensen, Materials Design, Inc.
High precision electronic structure calculations for green applications – Overview and Application Examples


14:30 Dr. Philippe Ungerer, Materials Design, Inc.
State of the art and key challenges in fluid property prediction from classical Monte Carlo simulations


15:15 Coffee Break


15:45 Dr. Marianna Yiannourakou, Materials Design, Inc.
Predicting thermodynamic properties of fluid phases and sorption in solids using MedeA Gibbs – Application Example and Demonstration


16:15 Discussion


17:00 Farewell

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