Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations

Zhao Zhang, Mao You Chu, Xu Shan Zhao, Kun Li, Shun Li Shang, Zi Kui Liu, Jian Yun Shen

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Thermodynamic modeling of the Si-Y binary system has been performed by the CALPHAD (CALculation of PHAse Diagram) method based on phase diagram and thermochemical data in the literature combined with Gibbs energies of end-members of compounds predicted by first-principles phonon calculations. In particular, non-stoichiometric compounds Si 2 Y and Si 3 Y 5 are modelled to accommodate their homogeneity ranges in terms of two-sublattice models (Si,Y) 2 (Si,Y) and (Si) 3 (Si,Y) 5 , respectively. Formation of SiY is treated as a peritectic reaction according to experimental results, instead of an eutectic one as described in the previous models. The calculated phase equilibriums and thermodynamic properties are in a satisfactory agreement with available experimental data.

Original languageEnglish (US)
Pages (from-to)282-290
Number of pages9
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
StatePublished - Jun 2019

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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