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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 ?5(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. 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 ?5(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. (en)
Title	Tensile strength of Ni grain-boundary with segregated sp-impurities Tensile strength of Ni grain-boundary with segregated sp-impurities (en)
skos:prefLabel	Tensile strength of Ni grain-boundary with segregated sp-impurities Tensile strength of Ni grain-boundary with segregated sp-impurities (en)
skos:notation	RIV/00216305:26210/14:PU112437!RIV15-MSM-26210___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068)
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Šesták, Petr Řehák, Petr Černý, Miroslav
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoké učení technické v Brně / Fakulta strojního inženýrství
http://linked.open...dnocenehoVysledku	49791
http://linked.open...ai/riv/idVysledku	RIV/00216305:26210/14:PU112437
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Tensile strength, grain-boundary (en)
http://linked.open.../riv/klicoveSlovo	Tensile strength grain-boundary
http://linked.open...ontrolniKodProRIV	[F15B4451F0F4]
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology
http://linked.open...UplatneniVysledku	2014
http://linked.open...iv/tvurceVysledku	Černý, Miroslav Řehák, Petr Šob, Mojmír Šesták, Petr Všianská, Monika
http://localhost/t...ganizacniJednotka	26210

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