International Journal of Fracture

, Volume 139, Issue 3–4, pp 517–526 | Cite as

Interatomic potentials and the simulation of fracture: C15 NbCr2

  • Frohmut Rösch
  • Hans-Rainer Trebin
  • Peter Gumbsch
Original Article


The discrete nature of solids and the interatomic interactions strongly influence crack propagation. Lattice trapping results in stable cracks above and below the critical Griffith load. Local atomic arrangements near the crack front define fracture behaviour. The analysis of these processes on an atomic scale helps to understand principle mechanisms and their consequences, which also have to be incorporated in more coarse-grained descriptions to get reliable results. Large-scale molecular dynamics simulations of fracture on the atomic level can supply information not accessible to experiment. But to simulate a specific material reasonable effective interatomic potentials are needed. In this paper, we report on the fitting and validation of potentials specifically generated for the fracture of C15 NbCr2. Results are compared to those derived with potentials for the elements from the literature. The comparison indicates that interactions fitted to elemental metals are not sufficient to determine alloy properties.


Fracture Crack propagation Molecular dynamics simulation Embedded atom method Force matching Ab initio Laves phase C15 NbCr2 Complex metallic alloys Lattice trapping 


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Copyright information

© Springer Science+Business Media B.V. 2006

Authors and Affiliations

  • Frohmut Rösch
    • 1
  • Hans-Rainer Trebin
    • 1
  • Peter Gumbsch
    • 2
    • 3
  1. 1.Institut für Theoretische und Angewandte PhysikUniversität StuttgartStuttgartGermany
  2. 2.Institut für Zuverlässigkeit von Bauteilen und SystemenUniversität KarlsruheKarlsruheGermany
  3. 3.Fraunhofer Institut für WerkstoffmechanikFreiburgGermany

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