Computational Materials Design

The group for Atomistic Modeling is specialized on the prediction of materials’ properties using ab-initio methods.




Our focus areas are:

  • Basic thermodynamic quantities.
  • Mechanical materials properties.
  • Interface design.



Our Range of Services:

  • Temperature dependent thermal expansion coefficients.
  • Elastic properties (elastic tensor, macroscopic elastic moduli) as a funktion of chemical composition.
  • Grain boundary segregation and strength.