Detail publikace

Tensile strength of Ni grain-boundary with segregated sp-impurities

ČERNÝ, M. ŠESTÁK, P. ŘEHÁK, P. ŠOB, M. VŠIANSKÁ, M.

Originální název

Tensile strength of Ni grain-boundary with segregated sp-impurities

Typ

abstrakt

Jazyk

angličtina

Originální abstrakt

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 tensile strength of Σ5(210) tilt GB in nickel crystal under uniaxial loading applied perpendicularly to the GB plane. A computational supercell containing 64 atoms is 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 (S and Al) 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.

Klíčová slova

Tensile strength; grain-boundary

Autoři

ČERNÝ, M.; ŠESTÁK, P.; ŘEHÁK, P.; ŠOB, M.; VŠIANSKÁ, M.

Vydáno

1. 9. 2014

Strany počet

1

BibTex

@misc{BUT112139,
  author="Miroslav {Černý} and Petr {Šesták} and Petr {Řehák} and Mojmír {Šob} and Monika {Všianská}",
  title="Tensile strength of Ni grain-boundary with segregated sp-impurities",
  booktitle="ISPMA13, The book of abstracts",
  year="2014",
  pages="1",
  note="abstract"
}