Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68081723:_____/15:00449329

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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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

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

17

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

28200-28210

Kód UT WoS článku

000363686800031

EID výsledku v databázi Scopus

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