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

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Authors

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

Year of publication 2015
Type Article in Periodical
Magazine / Source Physical Chemistry Chemical Physics
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp00281h
Doi http://dx.doi.org/10.1039/c5cp00281h
Field Thermodynamics
Keywords 1ST-PRINCIPLES CALCULATIONS; SURFACE ENERGIES; SOFTWARE; SYSTEM
Description 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.
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