KROUPA, Aleš, Tomáš KÁŇA, Vít VYKOUKAL, Adéla ZEMANOVÁ, Milan SVOBODA, Mojmír ŠOB and Jiří PINKAS. The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method. In CALPHAD XLVI conference, St. Malo, France, June 11-16 2017. 2017.
Other formats:   BibTeX LaTeX RIS
Basic information
Original name The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method
Authors KROUPA, Aleš (203 Czech Republic, guarantor), Tomáš KÁŇA (203 Czech Republic), Vít VYKOUKAL (203 Czech Republic, belonging to the institution), Adéla ZEMANOVÁ (203 Czech Republic), Milan SVOBODA (203 Czech Republic), Mojmír ŠOB (203 Czech Republic, belonging to the institution) and Jiří PINKAS (203 Czech Republic, belonging to the institution).
Edition CALPHAD XLVI conference, St. Malo, France, June 11-16 2017, 2017.
Other information
Original language English
Type of outcome Conference abstract
Field of Study 10402 Inorganic and nuclear chemistry
Country of publisher France
Confidentiality degree is not subject to a state or trade secret
RIV identification code RIV/00216224:14310/17:00095323
Organization unit Faculty of Science
Keywords in English phase diagram; CALPHAD; ab initio
Tags International impact, Reviewed
Changed by Changed by: prof. RNDr. Jiří Pinkas, Ph.D., učo 627. Changed: 8/10/2018 16:09.
Abstract
The method for the CALPHAD modelling of size-dependent phases diagram for simple systems was published by Tanaka et al. and Park et al. [1.2]. The new approach for the modelling of size-dependent phase diagrams was developed by the authors [3]. The combination of CALPHAD approach with the ab initio calculations of surface stresses for stoichiometric and nonstoichiometric intermetallic phases allows to calculate the phase diagrams in dependence of the nanoparticles size also for complex systems with intermetallic phases. The binary Ni-based systems were modelled in the scope of this study, both theoretically and experimentally with the aim to describe the influence of the phase boundaries on the size of the particle. The synthetized nanoparticles were studied by DLS, SAXS, TEM, and DSC methods. Obtained temperatures of invariant reactions obtained by DSC are compared to calculated results and reasonable agreement was obtained. The binary system were used to model the behaviour of ternary Ni-Sb-Sn system and compared with the results published by Mishra et al. [4]. Again the agreement was found to be reasonable.
Links
GA17-15405S, research and development projectName: Pokročilé experimentální a teoretické přístupy k fázovým diagramům nanoslitin se zahrnutím vlivu velikosti částic
Investor: Czech Science Foundation
PrintDisplayed: 31/5/2024 20:43