Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU146634" target="_blank" >RIV/00216305:26620/23:PU146634 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/23:00130208
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0927025622005699?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0927025622005699?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2022.111858" target="_blank" >10.1016/j.commatsci.2022.111858</a>
Alternative languages
Result language
angličtina
Original language name
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron
Original language description
In this paper we study segregation of six sp-impurities to the Sigma 5(310)[001] grain boundary in bcc iron from first principles. First we evaluate segregation energy for interstitial and substitutional positions using the potential energy of a static lattice. Then we also evaluate Helmholtz free energy of harmonic phonons in order to check its effect at elevated temperatures. The results show that vibrational contribution to the crystal energy can be relatively high in some cases. However, the segregation preference of Al, Ga, In, Sn, Sb, and Te does not change with increasing temperature. Finally, based on calculations of the cleavage energy, we predict reduction of grain boundary cohesion due to the presence of segregated impurity atoms.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20500 - Materials engineering
Result continuities
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)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
COMPUTATIONAL MATERIALS SCIENCE
ISSN
0927-0256
e-ISSN
1879-0801
Volume of the periodical
216
Issue of the periodical within the volume
Jan
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
„111858“-„“
UT code for WoS article
000879973800003
EID of the result in the Scopus database
2-s2.0-85140314337