Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F09%3A00028829" target="_blank" >RIV/00216224:14310/09:00028829 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel
Original language description
We have studied segregation and embrittling potency of elements of the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the S5(210) grain boundary (GB) in fcc nickel and the segregation of these impurities at the (210) free surface (FS). Full relaxation of the geometric configuration of the GB and FS without and with impurities has been performed and the effect of impurities on the distribution of magnetic moments has been analysed. We determined the embrittling potency energy from the difference between the GB and FS binding energies on the basis of the Rice-Wang model; here a positive/negative value of the embrittling potency energy means that the solute atom has the embrittling/strengthening effect on the GB. All substitutionally segregated impurities studied are GB embrittlers in Ni.
Czech name
—
Czech description
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Sborník příspěvků IX. Pracovního setkání fyzikálních chemiků a elektrochemiků
ISBN
978-80-7375-309-2
ISSN
—
e-ISSN
—
Number of pages
2
Pages from-to
—
Publisher name
Masarykova universita
Place of publication
Brno
Event location
Brno
Event date
Jun 29, 2009
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
—

Similar results(10)