The size-dependent phase diagram for Ni-based systems by
combination of CALPHAD and ab initio method

a 2017

The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method

KROUPA, Aleš, Tomáš KÁŇA, Vít VYKOUKAL, Adéla ZEMANOVÁ, Milan SVOBODA et. al.

Základní údaje

Originální název

The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method

Autoři

KROUPA, Aleš (203 Česká republika, garant), Tomáš KÁŇA (203 Česká republika), Vít VYKOUKAL (203 Česká republika, domácí), Adéla ZEMANOVÁ (203 Česká republika), Milan SVOBODA (203 Česká republika), Mojmír ŠOB (203 Česká republika, domácí) a Jiří PINKAS (203 Česká republika, domácí)

Vydání

CALPHAD XLVI conference, St. Malo, France, June 11-16 2017, 2017

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10402 Inorganic and nuclear chemistry

Stát vydavatele

Francie

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/17:00095323

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

phase diagram; CALPHAD; ab initio

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 8. 10. 2018 16:09, prof. RNDr. Jiří Pinkas, Ph.D.

Anotace

V originále

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.

Návaznosti

GA17-15405S, projekt VaV

Název: Pokročilé experimentální a teoretické přístupy k fázovým diagramům nanoslitin se zahrnutím vlivu velikosti částic

Investor: Grantová agentura ČR, Pokročilé experimentální a teoretické přístupy k fázovým diagramům nanoslitin se zahrnutím vlivu velikosti částic

Citovat

KROUPA, Aleš, Tomáš KÁŇA, Vít VYKOUKAL, Adéla ZEMANOVÁ, Milan SVOBODA, Mojmír ŠOB a 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.

@proceedings{1401361,
   author = {Kroupa, Aleš and Káňa, Tomáš and Vykoukal, Vít and Zemanová, Adéla and Svoboda, Milan and Šob, Mojmír and Pinkas, Jiří},
   booktitle = {CALPHAD XLVI conference, St. Malo, France, June 11-16 2017},
   keywords = {phase diagram; CALPHAD; ab initio},
   language = {eng},
   title = {The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method},
   year = {2017}
}

TY  - CONF
ID  - 1401361
AU  - Kroupa, Aleš - Káňa, Tomáš - Vykoukal, Vít - Zemanová, Adéla - Svoboda, Milan - Šob, Mojmír - Pinkas, Jiří
PY  - 2017
TI  - The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method
KW  - phase diagram
KW  - CALPHAD
KW  - ab initio
N2  - 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.
ER  -

KROUPA, Aleš, Tomáš KÁŇA, Vít VYKOUKAL, Adéla ZEMANOVÁ, Milan SVOBODA, Mojmír ŠOB a Jiří PINKAS. The size-dependent phase diagram for Ni-based systems by combination of CALPHAD and ab initio method. In \textit{CALPHAD XLVI conference, St. Malo, France, June 11-16 2017}. 2017.

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