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

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 selectio...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (42), p.282-2821
Main Authors: Kroupa, A, Ká a, T, Buršík, J, Zemanová, A, Šob, M
Format: Article
Language:English
Subjects:
Intermetallic phases
Mathematical models
Modelling
Nanostructure
Nickel
Phase diagrams
Systematic errors
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Summary: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. A novel method for modelling of size-dependent phase diagrams combines the CALPHAD method and ab initio calculations of surface stresses.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp00281h