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Modeling fracture on the atomic scale

Thema: Modeling and Simulation

Verantwortliche Mitarbeiter:
    →  Prof. Dr.-Ing. Erik Bitzek
    →  Dipl.-Spec. Polina Baranova
    →  Dr. Shivraj Karewar
    →  M.Sc. Tarakeshwar Lakshmipathy
    →  Dr.-Ing. Duancheng Ma

The study of materials failure and its relationship to the microstructure of the material lies at the heart of materials science. Whether a stressed component fractures by brittle cleavage or by ductile rupture is determined by the materials ability to convert elastic energy to plastic work. The plastic energy dissipation during fracture is determined by the generation and motion of dislocations at the crack. We use large-scale, fully three-dimensional atomistic simulations to study individual cracks and the interaction of static and propagating cracks with dislocations, grain boundaries and other elements of the microstructure.

Understanding the details of crack – microstructure interactions is essential for developing new strategies for crack control or improving models for crack arrest toughness, as well as for understanding the early stages of crack growth of microstructurally short cracks.

This research is currently funded through the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme through the project “microKIc—Microscopic Origins of Fracture Toughness” (grant agreement No. 725483). Atomistic studies of fracture are also part of the research training group Fracture across Scales (FRASCAL).



Movie caption: Atomistic simulations of dislocation – crack interactions reveal mechanisms for avalanche-like dislocation multiplication and generation of plasticity at cracks.

Related Publications:

  • E.I. Preiß, H. Lyu, J.P. Liebig, G. Richter, F. Gannott, P.A. Gruber, M. Göken, E. Bitzek, B. Merle [2019], "Microstructural dependence of the fracture toughness of metallic thin films: A bulge test and atomistic simulation study on single-crystalline and polycrystalline silver films", Jour. Mater. Res. 34, 3483-3494, Link to paper

  • J. J. Möller, E. Bitzek, R. Janisch, H. ul Hassan and A. Hartmaier [2018], “Fracture ab initio: A force-based scaling law for atomistically informed continuum models”, Jour. Mater. Res. 33 3750, 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 article

  • J. J. Möller, E. Bitzek, “Atomic-scale modeling of elementary processes during the fatigue of metallic materials: from crack initiation to crack-microstructure interactions”, in Fatigue of Materials at Very High Numbers of Loading Cycles - Experimental Techniques, Mechanisms, Modeling and Fatigue Life Assessment Ed. HJ Christ, Springer, 2018

  • J.J. Möller, E. Bitzek [2016], "A novel method for identifying defects in body-centered cubic crystals", MethodsX 3 279-288, Link to article

  • J. Bach, J.J. Möller, M. Göken, E. Bitzek, H.W. Höppel [2016], "On the transition from plastic deformation to crack initiation in the high-and very high-cycle fatigue regimes in plain carbon steels", International Journal of Fatigue 93 281-291, Link to article

  • J. Luo, J. Wang, E. Bitzek, J. Y. Huang,H. Zheng, L. Tong, Q. Yang, J. Li, S.X. Mao [2016], "Size-Dependent Brittle-to-Ductile Transition in Silica Glass Nanofibers", Nano Letters 16, 105-113 Link to article


  • J.J. Möller, E. Bitzek [2015], "On the influence of crack front curvature on the fracture behavior of nanoscale cracks", Engineering Fracture Mechanics, 150 197-208, Link to article

  • E. Bitzek, J. Kermode, P. Gumbsch [2015], "Atomistic aspects of fracture", International Journal of Fracture, 191 13-30 Link to article

  • J.J. Möller, E. Bitzek [2014], "Fracture toughness and bond trapping of grain boundary cracks", Acta Materialia 73 1-11 Featured in the Sciencedirect TOP 25 list of most downloaded articles (ranked 5 of 25) for Acta Materialia in the period April - June 2014 Link to article

  • J.J. Möller, E. Bitzek [2014], "Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron", Model. Simul. Mater. Sci. Eng. 22 045002 Link to article

  • J. Bach, H.W. Höppel, E. Bitzek, M. Göken [2013], "Influence of specimen geometry on temperature increase during ultrasonic fatigue testing", Ultrasonics 53, 1412-1416 Link to article

  • E. Bitzek, P. Gumbsch [2013], “Mechanisms of Dislocation Multiplication at Crack Tips”, Acta Mater. 61 1394-1403 Link to article

  • J. J. Möller, A. Prakash, E. Bitzek [2013], "FE2AT-finite element informed atomistic simulations", Model. Simul. Mater. Sci. Eng. 21 055011 Link to article


    Stand: 27.12.2019