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

0449329 - ÚFM 2016 RIV GB eng J - Journal Article
Kroupa, Aleš - Káňa, Tomáš - Buršík, Jiří - Zemanová, Adéla - Šob, Mojmír
Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni–Sn.
Physical Chemistry Chemical Physics. Roč. 17, č. 42 (2015), s. 28200-28210. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT(CZ) ED1.1.00/02.0068; GA ČR GA14-15576S; GA MŠMT LD11024
Institutional support: RVO:68081723
Keywords : application to Ni–Sn * CALPHAD method * ab initio calculations
Subject RIV: BJ - Thermodynamics
Impact factor: 4.449, year: 2015

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.
Permanent Link: http://hdl.handle.net/11104/0250915