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

Zhao Zhang, Mao You Chu, Xu Shan Zhao, Kun Li, Shunli Shang, Zi-kui Liu, Jian Yun Shen

Research output: Contribution to journalArticle

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Abstract

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
Volume65
DOIs
StatePublished - Jun 1 2019

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Thermodynamics
Gibbs free energy
Phase equilibria
Eutectics
Phase diagrams
Thermodynamic properties

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

@article{c4f410f28c344e7194127e8dc9bd8582,
title = "Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations",
abstract = "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.",
author = "Zhao Zhang and Chu, {Mao You} and Zhao, {Xu Shan} and Kun Li and Shunli Shang and Zi-kui Liu and Shen, {Jian Yun}",
year = "2019",
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doi = "10.1016/j.calphad.2019.03.009",
language = "English (US)",
volume = "65",
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journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",
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publisher = "Elsevier Limited",

}

Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations. / Zhang, Zhao; Chu, Mao You; Zhao, Xu Shan; Li, Kun; Shang, Shunli; Liu, Zi-kui; Shen, Jian Yun.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 65, 01.06.2019, p. 282-290.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations

AU - Zhang, Zhao

AU - Chu, Mao You

AU - Zhao, Xu Shan

AU - Li, Kun

AU - Shang, Shunli

AU - Liu, Zi-kui

AU - Shen, Jian Yun

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AB - 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.

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