Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F13%3A00391967" target="_blank" >RIV/68378271:_____/13:00391967 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/13:00391967 RIV/00216224:14740/13:00070182
Result on the web
<a href="http://dx.doi.org/10.1016/j.scriptamat.2012.11.019" target="_blank" >http://dx.doi.org/10.1016/j.scriptamat.2012.11.019</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.scriptamat.2012.11.019" target="_blank" >10.1016/j.scriptamat.2012.11.019</a>

Result language
angličtina
Original language name
Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low
Original language description
Calculations of segregation energies at interfaces are often unreliable when the bulk solid solubility of the segregant is lower than that corresponding to one solute atom per computational repeat cell. The calculated energy of a solute in the bulk cannot be used when evaluating segregation energies.
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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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>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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