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Start of funding 01.07.2016
Energetics of dislocation microstructures in metals and semiconductors
Dr. Stefan Sandfeld
Friedrich-Alexander-University of Erlangen-Nuremberg
Department of Materials Science
Dr. Giacomo Po
University of California, Los Angeles (UCLA)
Department of Mechanical and Aerospace Engineering
Many mechanical properties of crystals, including metals and semiconductors, are governed by the motion and interaction of dislocations, line-like defects of their otherwise perfect lattice structure. Understanding and predicting the collective behaviour of systems of dislocations is of fundamental importance for both basic research and applications in materials of current technological interest. A rigorous field description of large dislocation ensembles applicable at the macroscopic scale is still lagging behind. The objective of this project is to develop computational tools to extract the ener-getics of dislocation microstructures from DDD simulations. This will serve as a physically sound basis for representing short range interactions in continuum dislocation dynamics models on the mesoscale.
Final report:
The goal of this joint project, between Dr. Stefan Sandfeld, FAU, and Dr. Giacomo Po, UCLA, was to develop computational tools to extract the energetics of dislocation microstructures from DDD simulations. In particular, within this collaboration we developed a multiscale methodology for converting energy data from the discrete dislocation dynamics simulation method to continuous energy denstiy fields. During first test runs it turned out that the required computational cost is significantly higher than anticipated, owing to the requirement to sample the space around dislocations with nearly atomic resolution. Therefore, one of the steps forward into the direction of reaching the project goal was to develop a parallelized C++ code which allowed to perform such a computation. This has been done during the stay of the German partners at UCLA. While the overall project goal turned out to be somewhat too ambitious, we have now a much better understanding for the required next steps and therefore consider this a success. Last but not least, the funding provided by BaCaTeC also helped to further establish the collaboration with Dr. Po, which is still ongoing.