Computational Materials Science

under construction...

Head: Prof. Dr. Stefan Müller

Our group focuses on the theoretical modelling of solid state materials by means of a multi-scale approach, the basis of which is quantum mechanics. Thus, we are able to systematically search for advanced multi-component materials like alloys and ceramics, to predict and to simulate their structure and stability.

To this end, we use Density Functional Theory as the ab-initio input for a Cluster-Expansion approach. The latter oversees the entire configuration space of a multi-component system and gives access to the mesoscopic (µm) scale, as well as arbitrary temperatures. Our computer code UNCLE (UNiversal CLuster Expansion) handles any type of material whose constituents are (topologically) confined to any type of lattice, be it bulk or surface, be it binary or ternary.



(October 2011)


  • Prof. Dr. rer. nat. Stefan Müller
  • Dipl.-Phys. Wolfgang Heckel
  • Dipl.-Phys. Tobias Kerscher
  • Dipl.-Phys. Sascha Maisel
  • Dipl.-Phys. Anja Michl
  • Dipl.-Phys. Nils Schindzielorz
  • Beatrix Elsner
  • Michaela Höfler
  • Sandra Hoppe

Topics: structure and stability of multi-component systems

  • phase diagrams (solid phase)
  • short-range order in bulk and surface systems
  • vacancies and their alignment
  • precipitation (evolution, size-shape relation,...)
  • adsorption on surfaces and its effect on surface segregation
  • elastic/mechanical properties
  • interfaces
  • ...


  • density functional theory
  • cluster expansion
  • Monte-Carlo methods
  • molecular dynamics
  • nudged elastic band method
  • elasticity theory
  • concepts from statistical physics


  • metal alloys (bulk and surfaces)
  • adsorption systems (e.g. gas on metal alloys)
  • hybrid materials (polymer-ceramics-interfaces)


Take a look at the slideshow.


Interested? Contact us!
Prof. Stefan Müller
Tobias Kerscher
Wolfgang Heckel


More to come...