Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system
Ti–Al based alloys have been widely used in the aeronautics and aerospace. Adding alloying element Zr can significantly improve their high-temperature endurance and corrosion resistance. To investigate the influence of the addition of element Zr on the properties of the Ti–Al system, ab initio calcu...
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| Format: | Article |
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University of Belgrade, Technical Faculty, Bor
2019-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900039D.pdf |
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| author | Deng Z.-X. Zhao D.-P. Huang Y.-Y. Chen L.-L. Zou H. Jiang Y. Chang K. |
| author_facet | Deng Z.-X. Zhao D.-P. Huang Y.-Y. Chen L.-L. Zou H. Jiang Y. Chang K. |
| author_sort | Deng Z.-X. |
| collection | DOAJ |
| description | Ti–Al based alloys have been widely used in the aeronautics and aerospace. Adding alloying element Zr can significantly improve their high-temperature endurance and corrosion resistance. To investigate the influence of the addition of element Zr on the properties of the Ti–Al system, ab initio calculations and the CALPHAD (CALculation of PHAse Diagrams) method were used to evaluate the Ti–Al–Zr ternary system. Ab initio calculations were carried out to calculate the formation enthalpies of intermetallic compounds and end-members. CALPHAD approach was employed to optimize the thermodynamic parameters based on experiments. The experimental data of phase equilibria at 1073, 1273, 1473, and 1573 K, as well as a vertical section of the Ti3Al–Ti + 5 wt.% Zr were used to assess this system. The thermodynamic parameters of the binary Ti–Al, Al–Zr and Ti–Zr systems were acquired from recent assessments, and the ternary ones were evaluated in the present work. The Ti–Al–Zr ternary dataset has been established and the calculated results are in close agreement with the experimental data on both thermodynamics and phase equilibria. |
| format | Article |
| id | doaj-art-11f8caa4e8a64d0bbb307b26aaecf7dc |
| institution | Kabale University |
| issn | 1450-5339 2217-7175 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-11f8caa4e8a64d0bbb307b26aaecf7dc2025-02-02T17:19:02ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392217-71752019-01-0155342743710.2298/JMMB181022039D1450-53391900039DAb initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr systemDeng Z.-X.0Zhao D.-P.1Huang Y.-Y.2Chen L.-L.3Zou H.4Jiang Y.5Chang K.6College of Biology, Hunan University, Changsha, Hunan, China + Engineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaCollege of Biology, Hunan University, Changsha, Hunan, ChinaEngineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaEngineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaEngineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaEngineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaEngineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, ChinaTi–Al based alloys have been widely used in the aeronautics and aerospace. Adding alloying element Zr can significantly improve their high-temperature endurance and corrosion resistance. To investigate the influence of the addition of element Zr on the properties of the Ti–Al system, ab initio calculations and the CALPHAD (CALculation of PHAse Diagrams) method were used to evaluate the Ti–Al–Zr ternary system. Ab initio calculations were carried out to calculate the formation enthalpies of intermetallic compounds and end-members. CALPHAD approach was employed to optimize the thermodynamic parameters based on experiments. The experimental data of phase equilibria at 1073, 1273, 1473, and 1573 K, as well as a vertical section of the Ti3Al–Ti + 5 wt.% Zr were used to assess this system. The thermodynamic parameters of the binary Ti–Al, Al–Zr and Ti–Zr systems were acquired from recent assessments, and the ternary ones were evaluated in the present work. The Ti–Al–Zr ternary dataset has been established and the calculated results are in close agreement with the experimental data on both thermodynamics and phase equilibria.http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900039D.pdfti-al-zr systemab initio calculationsphase diagramsthermodynamic optimization |
| spellingShingle | Deng Z.-X. Zhao D.-P. Huang Y.-Y. Chen L.-L. Zou H. Jiang Y. Chang K. Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system Journal of Mining and Metallurgy. Section B: Metallurgy ti-al-zr system ab initio calculations phase diagrams thermodynamic optimization |
| title | Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system |
| title_full | Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system |
| title_fullStr | Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system |
| title_full_unstemmed | Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system |
| title_short | Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system |
| title_sort | ab initio and calphad type thermodynamic investigation of the ti al zr system |
| topic | ti-al-zr system ab initio calculations phase diagrams thermodynamic optimization |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900039D.pdf |
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