Thermodynamic modeling of the Si-Sr system Academic Article uri icon


  • Thermodynamic modeling of the Si-Sr system was carried out using the CALPHAD method. In this system, three of the intermetallic compounds, Sr2Si,Sr5Si3,SrSi, were considered to be stoichiometric and SrSi2 was modeled as a non-stoichiometric phase. For the liquid phase, two different models were used. In one case, Sr and Si were assumed to constitute a random solution, with its excess Gibbs energy being described through the Redlich-Kister polynomial. In the second case, the liquid phase was described through the associate model, considering the species Si, Sr and SrSi. The terminal solid solutions, ( Sr), ( Sr) and (Si), are treated with negligible solubilities. A set of self-consistent thermodynamic parameters is obtained by considering experimental phase equilibria, measurements of the mixing enthalpy in the liquid phase, as well as measured and calculated-via first-principles methods based on density functional theory-formation enthalpies of the intermetallic compounds. 2009 Elsevier Ltd. All rights reserved.

published proceedings


author list (cited authors)

  • Garay, A., Trapaga, G., Liu, Z., & Arroyave, R.

citation count

  • 9

complete list of authors

  • Garay, Andres||Trapaga, Gerardo||Liu, Zi-Kui||Arroyave, Raymundo

publication date

  • January 2009