Materials Science


The materials modeling group, headed by Prof. Erik Bitzek, conducts research into the elementary defects of the crystalline lattice and on how the organization and interaction of these defects influence the mechanical properties of metallic materials. The groups activity also includes the modeling of mechanical properties of amorphous system.  In all these studies, atomistic simulations and density functional calculations are use to obtain detailed information on defect properties and on the mechanisms that lead to deformation and failure. A specialty of the group is the use of experimentally obtained structures as input for simulations.


Prof. Dr.-Ing. Erik Bitzek


Dr.-Ing. Duancheng Ma


Methods and Software

The materials scientists around Erik Bitzek are involved in the development of IMD and LAMMPS  and have made important contributions to the development of methods (e.g. DMD, FIRE) as well as regarding the creation (FE2AT, nanoSCULPT) and analysis of atomic simulation samples.

Research Projects

  • Graduate research training network “Fracture across Scales” (FRASCAL) (Co-Speaker Erik Bitzek)
  • Graduate research training network  “In situ Microscopy with Electrons, X-rays and Scanning Probes”
  • Collaborative Research Center SFB/TR103 From atoms to turbine blades – a scientific basis for a new generation of single crystal superalloys
  • Collaborative Research Center SFB 1394 Structural and Chemical Atomic Complexity: From Defect Phase Diagrams to Material Properties
  • ERC Consolidator Grant “Microscopic Origins of Fracture Toughness – microKIc”
  • Priority program 1594: Topological Engineering of Ultra-Strong Glasses. Project: Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses.

Selected Publications

  • A. Prakash, J. Guénolé, J. Wang, J. Müller, E. Spiecker, M.J. Mills, I. Povstugar, P. Choi, D. Raabe, E. Bitzek [2015], “Atom probe informed simulations of dislocation–precipitate interactions reveal the importance of local interface curvature”, Acta Materialia 92 33 Link to article 
  • E. Bitzek, J. Kermode, P. Gumbsch [2015], “Atomistic aspects of fracture”, International Journal of Fracture, 191 13-30 Link to article
  • E. Bitzek, P. Koskinen, M. Moseler, F. Gähler, P. Gumbsch [2006], “Structural Relaxation Made Simple”, Phys. Rev. Lett. 97, 170201 Link to article
  • J. J. Möller, M. Mrovec, I. Bleskov, J. Neugebauer, T. Hammerschmidt, R. Drautz, C. Elsässer, T. Hickel, and E. Bitzek [2018] “{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials”, Phys. Rev. Materials 2, 093606, Link to paper
  • A. Prakash, M. Hummel, S. Schmauder, E. Bitzek [2016], “NanoSCULPT: A methodology for generating complex realistic configurations for atomistic simulations”, Methods X 3, 219-230Link to article