ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations

J. Zhao, Y. Du, L. Zhang, A. Wang, L. Zhou, D. Zhao, J. Liang.

Thermochimica Acta, Elsevier B.V., 529, 74-79, (2011)

A hybrid approach of CALPHAD and first-principles calculations was employed to perform a thermodynamic modeling of the Sn–Sr system. The experimental phase diagram and thermodynamic data available in the literature were critically reviewed. The enthalpies of formation for the 6 stoichiometric compounds (i.e. Sr2Sn, Sr5Sn3, SrSn, Sr3Sn5, SrSn3 and SrSn4) at 0 K were computed by means of first-principles calculations. These data were used as the experimental values in the optimization module PARROT in the subsequent CALPHAD assessment to provide thermodynamic parameters with sound physical meaning. A set of self-consistent thermodynamic parameters was finally obtained by considering reliable literature data and the first-principles computed results. Comprehensive comparisons between the calculated and measured quantities indicate that all the reliable experimental information can be satisfactorily accounted for by the present thermodynamic description.

Keyword(s): sn-sr phase diagram; calphad; first-priniples calculation; miedeama model; stoichiometric compound
DOI: 10.1016/j.tca.2011.11.026
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