Computational Materials Modelling and Design (CoMMoD)

under construction...


Head: Dr. Gregor Vonbun-Feldbauer

Our group works on the computational modelling and the subsequent design of materials using electronic, atomistic, and multi-scale approaches. Thus, we are able to obtain detailed insights on the electronic/atomic structure, stability, mechanical and functional properties of advanced materials like nano-hybrids, multi-element alloys, and novel energy materials. Further, we can predict such properties and therefore systematically search for improved materials.

To this end, we use Density Functional Theory (DFT) to access the electronic structure and numerous derived properties of materials. The results can be further used as input for multi-scale approaches via the Cluster-Expansion or by training machine-learned inter-atomic potentials and subsequent Monte-Carlo or Molecular Dynamics simulations. Those methods allow to screen complex configurations spaces, give access to larger systems up to the mesoscale (µm), and allow to define environmental conditions like the temperature.



(January 2022)

  • Dr. Gregor Vonbun-Feldbauer
  • Dr. Wernfried Mayr-Schmölzer
  • Dipl.-Phys. Ludwig Ahrens-Iwers
  • M.Sc. Doaa Ahmed
  • Mangalam Mantri


Sketch of adsorption on a magnetite surface & surface phase diagram for formic acid on Fe3O4 (111)



  • Organic-Inorganic Hybrid Materials’ Interfaces
    • Organic acids & transition metal oxide nanoparticles (Fe3O4, TiO2)

    • Structure, stability,surface/interface science, electronic/mechanical properties 

  • Functionalized Nanoporous Materials
    • Adsorption (from single atoms to complex molecules) on metal surfaces (e.g. gold)

    • Electro-chemo-mechanical coupling, surface elasticity, electronic structure

  • Light-weight Multi Principal Element Alloys
    • Alloys of at least 4 elements (e.g. AlCuMgZn)

    • Structure, stability, electronic/mechanical properties

  • Nanolayered Clay-like Materials
    • Sandwich structures of clay-like and 2D or few-layer materials (e.g. MoS2, In2S3) for photocatalysis

    • Structure, interfaces, electronic structure

  • Energy Materials and Catalysis
    • Oxide surfaces in heterogeneous catalysis

    • Carbon-free cathode materials for batteries

    • Multi-element systems for thermoelectrics

    • Metal hydrides (e.g. Pd) for hydrogen storage and production

  • Density Functional Theory

  • Cluster Expansion

  • Monte-Carlo Methods

  • Molecular Dynamics

  • Machine Learning Techniques

  • Ab-initio Thermodynamics

  • Simulated Surface Science Experiments (IR, XPS, STM) 


Interested? Contact us!

Dr. Gregor Vonbun-Feldbauer


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More to come...