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

doi:10.1016/j.calphad.2019.03.009

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

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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 language	English (US)
Pages (from-to)	282-290
Number of pages	9
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	65
DOIs	https://doi.org/10.1016/j.calphad.2019.03.009
State	Published - Jun 2019

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Computer Science Applications

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10.1016/j.calphad.2019.03.009

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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 Shang, \{Shun Li\} and Liu, \{Zi Kui\} and Shen, \{Jian Yun\}",

note = "Publisher Copyright: {\textcopyright} 2019",

year = "2019",

month = jun,

doi = "10.1016/j.calphad.2019.03.009",

language = "English (US)",

volume = "65",

pages = "282--290",

journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",

issn = "0364-5916",

publisher = "Elsevier Ltd",

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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, Shun Li

AU - Liu, Zi Kui

AU - Shen, Jian Yun

PY - 2019/6

Y1 - 2019/6

N2 - 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.

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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VL - 65

SP - 282

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JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

ER -

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

Abstract

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