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MM: Fachverband Metall- und Materialphysik

MM 30: Topical Session: Fundamentals of Fracture - Modelling Intergranular Fracture

MM 30.1: Vortrag

Mittwoch, 13. März 2013, 10:15–10:30, H4

Ideal strength of grain boundaries in nickel with segregated sp-impurities — Miroslav Černý^1,2, •Petr Šesták^1,2, Petr Řehák^1,2, Mojmír Šob^1,3, and Monika Všianská^1,3 — 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.