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

Logo poskytovatele
Logo poskytovatele

Varování

Publikace nespadá pod Filozofickou fakultu, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.
Autoři

KROUPA A. KÁŇA T. BURŠÍK J. ZEMANOVÁ A. ŠOB Mojmír

Rok publikování 2015
Druh Článek v odborném periodiku
Časopis / Zdroj Physical Chemistry Chemical Physics
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp00281h
Doi http://dx.doi.org/10.1039/c5cp00281h
Obor Termodynamika
Klíčová slova 1ST-PRINCIPLES CALCULATIONS; SURFACE ENERGIES; SOFTWARE; SYSTEM
Popis 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 phase diagrams 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. There is a need for such knowledge and the existence of reliable data for simpler systems is crucial for further application of this approach. This should motivate future experimental work.
Související projekty:

Používáte starou verzi internetového prohlížeče. Doporučujeme aktualizovat Váš prohlížeč na nejnovější verzi.