Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00081241" target="_blank" >RIV/00216224:14740/15:00081241 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/15:00449329
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp00281h" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp00281h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5cp00281h" target="_blank" >10.1039/c5cp00281h</a>
Alternative languages
Result language
angličtina
Original language name
Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn
Original language description
A method for modelling of size-dependent phase diagrams was developed by combining the semiempirical CALPHAD method and ab initio calculations of surface stresses for intermetallic phases. A novel approach was devised for the calculation of surface energy, free of systematic errors from the selection of different parameters of the software (e.g. number of the k-points) and for handling layered structures and off-stoichiometric slabs. Our approach allows the determination of complex size-dependent phasediagrams of systems with intermetallic phases, which was not possible up to now. The method was verified for the modelling of the phase diagram of the Ni-Sn system and basic comparison with rare experimental results was shown. There is reasonable agreement between the calculated and experimental results. The modelling of size-dependent phase diagrams of real systems allows the prediction of phase equilibria existing in nanosystems and possible changes in material properties.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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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
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
42
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
28200-28210
UT code for WoS article
000363686800031
EID of the result in the Scopus database
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