Supercomputing in science and engineering: IT4Innovations National Supercomputing Center

0480377 - ÚFM 2018 RIV CZ eng M - Monography Chapter
Šob, Mojmír - Černý, Miroslav - Šesták, Pavel - Řehák, Petr - Všianská, Monika
EXPLORING THE EFFECT OF LOADING
CONDITIONS ON THE IDEAL
TENSILE STRENGTH.
Supercomputing in science and engineering: IT4Innovations National Supercomputing Center. Ostrava: VŠB – Technical University of Ostrava, 2017 - (Pešatová, K.; Poláková, B.; Cawley, J.), s. 177-179. ISBN 978-80-248-4037-6
R&D Projects: GA ČR(CZ) GA16-24711S
Institutional support: RVO:68081723
Keywords : quantum-mechanical calculations * grain boundaries * interfaces * strength
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)

We simulated the uniaxial tensile test of fcc nickel and cobalt containing the Sigma5(210) tilt GB with 12 segregated sp-impurities. Segregation preference of the impurity atoms at GB was determined with the help of calculations of segregation energy. It turned out that Al, Ga, In, Sn, Sb and Te preferred the substitutional positions and Si, P, S, Ge, As and Se the interstitial positions. The computational tensile tests considered two distinct approaches. One of them conformed to a separation of rigid grains simulating thus brittle cleavage slony a defined cleavage plane. The other approach was computationally more demanding since it also includes the Poisson contraction and full relaxation of the lattice. This model corresponds to the optimised uniaxial loading. The difference between computed strength values for both deformation models demonstrates that the choice of deformation model can play a crucial role in predicting the effect of impurities at GBs.
Permanent Link: http://hdl.handle.net/11104/0276164