AB INITIO STUDY OF EFFECT OF SEGREGATED SP-IMPURITIES AT GRAIN BOUNDARIES IN NICKEL
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F10%3A00484527" target="_blank" >RIV/68081723:_____/10:00484527 - 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
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 Sigma 5(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 AI, 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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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
X PRACOVNI SETKANI FYZIKALNICH CHEMIKU A ELECTROCHEMIKU/ 10TH WORKSHOP OF PHYSICAL CHEMISTS AND ELECTROCHEMISTS
ISBN
978-80-7375-396-2
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
262-266
Publisher name
Mendelova 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
000400414900081