Computational materials engineering with MedeA: Simulation of nanoparticle properties

Two day workshop held at ICM, 19-20 October 2011

Instructors: Maria Entrialgo-Castaño, Rene Windiks, Alexander Mavromaras

Abstract

Atomistic simulation techniques have emerged as powerful tools in materials engineering. The workshop will provide an overview and hands-on experience of computational approaches to (i) quantitatively predict materials properties and (ii) to gain insight into process chemistry and mechanisms. Application examples encompass the modeling of disordered structures, the growth and thermal properties of selected carbon allotropes, two-dimensional microelectronic devices, and chemical vapor deposition. The numerical methods that will be applied are based on density functional theory (DFT), statistical thermodynamics, and classical mechanics. Participants will work with the MedeA software platform. MedeA integrates state-of-the-art numerical computer programs (e.g. VASP, Phonon, Gibbs, LAMMPS, MOPAC) with experimental structure databases (ICSD, Pauling, Pearson, NCD) and sophisticated graphical user interfaces. More information on the MedeA platform and related computational methods are available on the Materials Design website www.materialsdesign.com/software.

Practical Information

  • Participation in the workshop is free of charge
  • We ask for prior registration, since the number of participants is limited by the size of the teaching laboratory
  • Registration can be completed by sending an e-mail to maria@icm.edu.pl
  • Participants coming from outside Warsaw may use one of the following hotels. Accomodation costs are covered by participants
  • Trainig will take place at ICM/G site, al. Żwirki i Wigury 93 (Warsaw), room 3085, see the following map
  • Tutorials and lectures will be given in English

Agenda

  • Wed, 19 October 2011
    • 9:00 – 9:30
      • Introduction Overview and scientific background
    • 9:30 - 10:30 Session 1
      • Model disordered structures - Retrieve and modify structure data using databases, random substitutions, and their structure building tools of MedeA
    • 10:30 - 11:00 break
    • 11:00 - 12:30 Session 2
      • Thermal properties of carbon - Compute and analyze thermal

conductivities of selected carbon allotropes

    • 12:30 - 13:30 Lunch
    • 13.30 – 15:00 Session 3
      • Catalysis on nanoparticles - Growth of carbon nanotubes
    • 15:00 - 15:30 Break
    • 15:30 - 17:00 Seesion 4
      • Nanoelectronic device simulation - Graphene on SiC

  • Thu, 20 October 2011
    • 9:00 – 10:30 Seesion 5
      • Nanodevice design - Dielectric constants thin films
    • 10:30 - 11:00 Break
    • 11:00 - 12:30 Session 6
      • Chemical vapor deposition - Dissociation of molecules on surfaces
    • 12:30 – 13.00 Q&A Discussion, wrap-up

The detailed agenda can be downloaded


Additional Information

In case of questions please send an e-mail to maria@icm.edu.pl