Paris Workshop 2012

MedeA Workshop in Paris

Jun 14-15, 2012 Paris, France

Materials Design'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

Application examples include:

Nano-/Microelectronics

  • 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

Polymers

  • 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)

Presentations on Friday, 15 June, 2012

- Materials Design

Welcoming Remarks
Alexander Mavromaras - Materials Design

The MedeA® software environment: Current capabilities and future directions
Erich Wimmer - Materials Design

Using MedeA® to compute materials properties in glasses, polymers, and other amorphous systems
Clive Freeman - Materials Design

Computing diffusion coefficients in amorphous systems – Application Examples and Demonstration
Maria Entrialgo-Castanño, Xavier Rozanska - Materials Design

Computing diffusion coefficients in amorphous systems – Application Examples and Demonstration
Maria Entrialgo-Castanño, Xavier Rozanska - Materials Design

What you should know about the selfinteraction error and large scale DFT simulations for Si₃N₄₋ₓHy
Georg Kresse - University of Vienna

Metals and alloys: Mechanical properties, thermodynamics and transport from first-principles and embedding potentials
Walter Wolf - Materials Design

High precision electronic structure calculations for green applications – Overview and Application Examples
Volker Eyert, Mikael Christensen - Materials Design

State of the art and key challenges in fluid property prediction from classical Monte Carlo simulations
Philippe Ungerer - Materials Design

Predicting thermodynamic properties of fluid phases and sorption in solids using MedeA®-Gibbs – Application Example and Demonstration
Marianna Yiannourakou - Materials Design

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