Regensburg 2013 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 30: Topical Session: Fundamentals of Fracture - Modelling Intergranular Fracture
MM 30.1: Talk
Wednesday, March 13, 2013, 10:15–10:30, H4
Ideal strength of grain boundaries in nickel with segregated sp-impurities — Miroslav Černý1,2, •Petr Šesták1,2, Petr Řehák1,2, Mojmír Šob1,3, and Monika Všianská1,3 — 1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 2Faculty od Mechanical Engineering, Brno University of Technology, Brno, Czech Republic — 3Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic
Grain boundaries (GB) represent extended planar defects with crucial effect on macroscopic strength of polycrystalline materials. In this first-principles study, we calculate the ideal tensile strength of Σ5(210) tilt GB in nickel under uniaxial loading perpendicular to the GB plane. A computational supercell containing 64 atoms is continually relaxed during the loading. Tensile strength of GB with segregated impurities (S and Al) is compared with that of the clean GB and with the results of previous studies. Differences in computed values demonstrate both the effect of impurities on the ideal strength and the importance of full lattice optimization during the simulation of tensile test.