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Abstract title

First principles tensile test of Ni grain-boundary with segregated sp-impurities
List of authors
1	Miroslav Černý	Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic
2	Petr Šesták	Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic
3	Petr Řehák	Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic
4	Monika Všianská	Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic
5	Mojmír Šob	Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic
Research topic

T1 – Atomistic and microstructural aspects of plastic deformation
Abstract text

Grain boundaries (GB) represent extended planar defects with a crucial effect on macroscopic strength of polycrystalline materials. In this first principles study, we calculate the ideal strength of Sigma5(210) tilt GB in nickel crystal under uniaxial tensile applied perpendicularly to the GB plane. Computational supercells are subjected to three different modes of simulated deformation comprising rigid grain shift, uniaxial deformation with optimized atomic coordinates and fully optimized uniaxial loading (ionic positions in the supercell as well as the cell shape are optimized at each step of deformation). Results for these models are compared and tensile strength of clean GB is compared with that of GB with segregated impurities and with the results of previous studies. Differences in computed values show not only the effect of the impurities on the ideal strength but also an importance of full lattice optimization during the simulation of tensile test.
Abstract status

Status: saved

Last change: 2014-09-29 13:58:06