Ab initio study of effect of segregated sp-impurities at grain boundaries in nickel

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F10%3A00049642" target="_blank" >RIV/00216224:14310/10:00049642 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab initio study of effect of segregated sp-impurities at grain boundaries in nickel
Original language description
The embrittling/strengthening effects of segregated sp elements in the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) in fcc nickel have been investigated using density functional theory.We predict Si as a GB cohesion enhancer, Al and P have none or minimal strengthening effect and S, Ga, As, Se, In, Sn, Sb and Te are GB embrittlers in Ni. We also analyze the segregation enthalpy of all impurities. It turns out that Al, Ga, In, Sn, Sb and Te are substitutional and Si, P, S, Ge, As and Se interstitial impurities at the GB in Ni.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Sborník příspěvků X. Pracovního setkání fyzikálních chemiků a elektrochemiků
ISBN
978-80-7375-309-2
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
262-266
Publisher name
Mendelova zemědělská a lesnická univerzita
Place of publication
Brno
Event location
Brno
Event date
Jun 23, 2010
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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