Tensile strength of Ni grain-boundary with segregated sp-impurities
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Tensile strength of Ni grain-boundary with segregated sp-impurities
Original language 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 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
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: Central european institute of technology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů