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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F17%3A00095323" target="_blank" >RIV/00216224:14310/17:00095323 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů