Regensburg 2013 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 30: Topical Session: Fundamentals of Fracture - Modelling Intergranular Fracture
MM 30.2: Talk
Wednesday, March 13, 2013, 10:30–10:45, H4
Structure and stability of vacancies and Cr atoms at Fe Σ5 (210) grain boundary — •Tomasz Ossowski1, Jan Kuriplach2, Evgeny Zhurkin3, Marc Hou4, and Adam Kiejna1 — 1Institute of Experimental Physics, University of Wrocław, Poland — 2Department of Low Temperature Physics, Charles University, Prague, Czech Republic — 3Experimental Nuclear Physics Department, Saint-Petersburg State Polytechnical University, Russia — 4Physique des Solides Irradiés et des Nanostrucutres CP234, Université Libre de Bruxelles, Belgium
The high-chromium ferritic/martensitic steels are promising materials for advanced reactors. They display high resistance to irradiation induced effects. On the other hand, Fe-Cr alloys serve as a model system to understand microscopic mechanism behind various processes occurring in real materials. One of such processes is the segregation/depletion of vacancies or Cr atoms at grain boundaries (GBs). In this contribution the density functional theory (DFT) and molecular dynamics (MD) results of vacancies and Cr atoms stability at the Fe Σ5(210) GB are presented. Using MD quenching at zero temperature we investigate possible structural modifications of this GB. We found different configurations of the GB and their energies. For these purposes, the state-of-the-art interatomic potentials were utilized. Configurations from MD were then relaxed by means of the DFT to confirm their stability. The most stable one was employed to investigate the Cr atoms and vacancies at the GB under consideration in order to have a first idea which sites attract or repel Cr atoms and vacancies.