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Phase equilibria of the Zn-Ti system: Experiments, first-principles calculations and Calphad assessment

Liang, Song-Mao and Singh, Harish K. and Zhang, Hongbin and Schmid-Fetzer, Rainer (2019):
Phase equilibria of the Zn-Ti system: Experiments, first-principles calculations and Calphad assessment.
In: Calphad, Elsevier Science Publishing, pp. 213-224, 64, ISSN 03645916,
DOI: 10.1016/j.calphad.2018.12.009,
[Online-Edition: https://doi.org/10.1016/j.calphad.2018.12.009],
[Article]

Abstract

The phase equilibria and thermodynamic properties of the Zn-Ti system have been investigated by experiments, first-principles calculations and Calphad assessment. Differential scanning calorimetry measurement and microstructure characterization confirmed the Zn richest eutectic reaction to occur at 691.3 ± 0.4 K with about 0.27 at% Ti in the liquid. Density functional theory (DFT) calculations have been performed to calculate the finite-temperature heat capacity (Cp) of the intermetallics, providing also the absolute entropies. A full thermodynamic assessment of the Zn-Ti system has been performed by using the experimental and DFT results obtained in this work together with the collection of all available data from previous publications. In the present work, the Calphad results show good agreement not only in thermodynamic properties with DFT data, but also phase equilibria data with experimental results, especially in the Zn-rich side, which significantly improved from previous Calphad assessment. Phase diagrams including the gas phase have also been calculated and discussed.

Item Type: Article
Erschienen: 2019
Creators: Liang, Song-Mao and Singh, Harish K. and Zhang, Hongbin and Schmid-Fetzer, Rainer
Title: Phase equilibria of the Zn-Ti system: Experiments, first-principles calculations and Calphad assessment
Language: English
Abstract:

The phase equilibria and thermodynamic properties of the Zn-Ti system have been investigated by experiments, first-principles calculations and Calphad assessment. Differential scanning calorimetry measurement and microstructure characterization confirmed the Zn richest eutectic reaction to occur at 691.3 ± 0.4 K with about 0.27 at% Ti in the liquid. Density functional theory (DFT) calculations have been performed to calculate the finite-temperature heat capacity (Cp) of the intermetallics, providing also the absolute entropies. A full thermodynamic assessment of the Zn-Ti system has been performed by using the experimental and DFT results obtained in this work together with the collection of all available data from previous publications. In the present work, the Calphad results show good agreement not only in thermodynamic properties with DFT data, but also phase equilibria data with experimental results, especially in the Zn-rich side, which significantly improved from previous Calphad assessment. Phase diagrams including the gas phase have also been calculated and discussed.

Journal or Publication Title: Calphad
Volume: 64
Publisher: Elsevier Science Publishing
Uncontrolled Keywords: A: Metals and alloys, C: Phase diagrams, C: thermodynamic properties, D: Thermal analysis, D: Thermodynamic modeling
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 28 Feb 2019 07:41
DOI: 10.1016/j.calphad.2018.12.009
Official URL: https://doi.org/10.1016/j.calphad.2018.12.009
Funders: This study is supported by the German Research Foundation (DFG) under grant no. SCHM 44-1.
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