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.