title: Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn.
abstract: 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.
authors.affiliation: Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, 616 62 Brno, Czech Republic. kroupa@ipm.cz.
authors.forename: A
authors.initials: A
authors.lastname: Kroupa
authors.forename: T
authors.initials: T
authors.lastname: Káňa
authors.forename: J
authors.initials: J
authors.lastname: Buršík
authors.forename: A
authors.initials: A
authors.lastname: Zemanová
authors.forename: M
authors.initials: M
authors.lastname: Šob