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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F14%3APU112437" target="_blank" >RIV/00216305:26210/14:PU112437 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 fullyoptimized 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

Název v anglickém jazyce

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

Popis výsledku anglicky

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 fullyoptimized 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

Druh

O - Ostatní výsledky

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: CEITEC - central european institute of technology</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů