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Atomistic simulations of dislocation - crack interaction

: Bitzek, E.; Gumbsch, P.


Nagel, W.E. ; Höchstleistungsrechenzentrum, Stuttgart:
High performance computing in science and engineering '06 : Transactions of the High Performance Computing Center Stuttgart (HLRS) 2006
Berlin: Springer, 2007
ISBN: 3-540-36165-0
ISBN: 978-3-540-36165-7
Workshop on High Performance Computing in Science and Engineering <2006, Stuttgart>
Fraunhofer IWM ()
molecular dynamic; dislocation; simulation; crack

The interaction of dislocations with a static modeI crack is studied by large scale molecular dynamics simulations. The model consists of a blunted [001] (110) crack in nickel, to which after relaxation at K < KIC the displacement lution in the micro-canonical ensemble. The three dimensional nature of the problem requires the simulation of many millions of atoms. The great demands on the computing platforms and by the development of appropriate simulation methods. The simulations allowed to identify different characteristic processes during the interaction of the impinging dislocation with the crack. In particular, stimulated dislocation emission and cross slip processes are observed to be important for the development of a plastic zone.