Users Group Meeting 2011

Users Group Meeting 2011

Nov 2-4, 2011 Boston, MA

Each year Materials Design invites customers to 3 days of training, scientific, and technical exchange in the form of a user group meeting (UGM). This year we met (after a mighty Nor'easter) in the friendly and historic city of Boston.

Customers, Materials Design, and MedeA® alike benefit greatly from the UGM. These interactions help us focus on science and the technical details needed to obtain high quality results with VASP, LAMMPS, MOPAC, and Gibbs.

The training workshop focused on the many new features of MedeA®, and in particular:

  • Getting more information from Databases and Phase diagrams
  • From simple to "realistic" structures: disorder, defects,
  • Flowcharts to cut straight to science and property prediction with VASP, LAMMPS, MOPAC, and Gibbs. Switching between different projects.
  • Tips, Tricks, and Tools for creating models: solids, alloys, surfaces, molecules, nano particles and blending such objects together
  • Nanoparticles and thermal conductivity
  • Nanoelectronic device simulation on SiC - showcasing the capabilities of VASP5 and the powerful analytical tools in MedeA

The scientific presentations focused on topical issues including:

  • Catalysis and how to maximize the performance precious metals with nano particles
  • Better understanding (and suppression) of Sn whisker growth in satellites, where repair is not an option
  • Long term reliability: predictions for materials in nuclear applications
  • Testing the limits: metal deformation under shockwaves
  • Basic assumptions: when does isotropic start for a material with a finite grain size?

We have summarized here the meeting agenda and provided links to selected presentations (for customers with accounts on this site). If you have questions or comments, please do not hesitate to contact us at


MedeA Training Workshop Handouts

Maria Entrialgo-Castaño, Hannes Schweiger, René Windiks, Marianna Yiannourakou - Materials Design

Opening Remarks

Erich Wimmer - Materials Design

Molecular Dynamics Modeling via LAMMPS: Capabilities and Future Plans

Steve Plimpton - Sandia National Laboratories

Embedded Atom Method Simulations using MedeA® and LAMMPS

Clive Freeman - Materials Design

Material Behavior at Extremes: Spallation of Cu-Nb Nanoscale Layered Composites using LAMMPS

Srinivasan Srivilliputhur - UNT Denton

Using MedeA/VASP to Better Understand Fuel-Clad Chemical Interaction.

James Vollmer - TerraPower

Tuning the Oxygen Reduction Activity with Size and Shape Controlled Nano Particles

Amra Peles - United Technologies Research Center

Role of alloying elements in Fe-Cr Phase Separation

Julie Tucker - Knolls Atomic Power Laboratory

New Perspectives on Tin Whiskers based on Atomistic Modeling

D Brooke Hatfield - Raytheon Missile Systems

Isotropic Limits of Cemented Carbide: Isotropy from Anisotropy

Jimmy Eason - Baker Hughes

Density Functional Theory with Atom-Probe Tomography for Studying Atomistic-Level Phenomena in Solids

Yaron Amouyal - Technion - Israel Institute of Technology

VASP: Recent advances and new developments

Georg Kresse - University of Vienna

Development in Solids Simulation

Erich Wimmer - Materials Design

Developments in Fluids Simulation

Philippe Ungerer - Materials Design

Developments in Polymer Simulation

Dave Rigby, Clive Freeman - Materials Design

Samuel Sanderson and the American Revolutionary War

Paul Duval - Raytheon & Lexington Minute Men