Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F11%3A00050114" target="_blank" >RIV/00216224:14740/11:00050114 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/11:00366272
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles
Original language description
We present a detailed theoretical study of segregation of sp-elements from the 3rd-5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) in fcc FM Ni. Whereas there is a slight enhancement of magnetization atthe clean GB and FS with respect to bulk nickel (3?7% and 24%, respectively), the studied impurities entirely kill or strongly reduce ferromagnetism at the GB so that magnetically dead layers are formed. We determine the preferred segregation sites at the GB for the impurities studied, their segregation enthalpies and strengthening/embrittling energies. We find interstitially segregated Si and P and substitutionally segregated Al as a GB cohesion enhancer, and interstitially segregated S, Ge, As, Se and substitutionally segregated Ga, In, Sn, Sb and Te as GB embrittlers in Ni. As there is very little experimental information on GB segregation in nickel most of the present results are theoretical predictions which may motivate future ex
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
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
XI. Pracovního setkání fyzikálních chemiků a elektrochemiků
ISBN
978-80-7375-514-0
ISSN
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e-ISSN
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Number of pages
4
Pages from-to
74-77
Publisher name
Mendelova zemědělská a lesnická univerzita
Place of publication
Brno
Event location
Brno
Event date
Jun 1, 2011
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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