Ab initio surface energy calculations and their application for the prediction of phase diagrams of silver, gold and nickel nanoalloys

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00101530" target="_blank" >RIV/00216224:14740/18:00101530 - isvavai.cz</a>
Result on the web
<a href="https://www.nanocon.eu/cz/" target="_blank" >https://www.nanocon.eu/cz/</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab initio surface energy calculations and their application for the prediction of phase diagrams of silver, gold and nickel nanoalloys
Original language description
The ternary Ag-Au-Ni bulk alloy represents combination of fully miscible Au-Ni system at middle temperature range and two fully immiscible systems Ag-Ni and Au-Ni in solid state. The bulk phase diagrams of the ordinary alloys can be calculated by standard use of the CALPHAD (CALculation of PHAse Diagram) method. The phase diagrams of the alloy nanoparticles (nanoalloys) can be calculated in this way as well. The Ag-Au, Ag-Ni and Au-Ni binary nanoalloys were investigated with respect to nanoparticle size as independent variable. The phase diagram of the ternary Ag-Au-Ni nanoalloy was predicted by CALPHAD method also. The general thermodynamic description of the phases was extended with respect to unneglectable surface energy contribution and variable shapes of nanoparticles. The CALPHAD calculation was completed by theoretical values of surfaces energy obtained by density functional theory (DFT) approach for metallic systems.
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)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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