ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Investigation of the influence of carbon on the dislocation mobility in iron

In this project, the influence of soluted carbon in ferrite on the mechanisms of plastic deformation are to be studied using atomistic simulations. For this case, a coupling mechanisms between classical molecular-dynamics and Monte-Carlo simulation is to be established, which is able to perform efficiently on parallel computers. With this coupled method, both dislocation based plasticity and the segregation of carbon are to be studied within the same simulation setup.


Parallel computing is here crucial to describe volumes large enough to study the formation of Cottrell atmospheres around dislocation cores and their influence on the mobility of dislocations on the atomistic level. From these observations, conclusions are to be drawn from atomistic simulation for the reasons of macroscopically observed phenomenons like the increased hardness in materials like bake-hardening steels.

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