Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations
Based on an assessment of the phase equilibria and thermodynamic data in the literature, the thermodynamic modeling of the In–Sc and In–Y systems was carried out by means of the calculation of phase diagram (CALPHAD) method supported by first-principles calculations. The solution phases, i.e., liqui...
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| Format: | Article |
| Language: | English |
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University of Belgrade, Technical Faculty, Bor
2018-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2018/1450-53391800004H.pdf |
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| _version_ | 1832569472786890752 |
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| author | Hu Z. Huang C. Tu J. Huang Y. Dong A. |
| author_facet | Hu Z. Huang C. Tu J. Huang Y. Dong A. |
| author_sort | Hu Z. |
| collection | DOAJ |
| description | Based on an assessment of the phase equilibria and thermodynamic data in the literature, the thermodynamic modeling of the In–Sc and In–Y systems was carried out by means of the calculation of phase diagram (CALPHAD) method supported by first-principles calculations. The solution phases, i.e., liquid, (In), (αSc), (βSc), (αY) and (βY), were modeled with the substitutional regular solution model. Ten intermetallic compounds, including InSc3, InSc2, In4Sc5, InSc, In2Sc, In3Sc, InY2, InY, In5Y3, and In3Y were described as stoichiometric phases, while In3Y5 was modeled with a sublattice model with respect to its homogeneity range. The enthalpies of formation of the intermetallic compounds at 0 K were computed using firstprinciple calculations and were used as input for the thermodynamic optimization. A set of self-consistent thermodynamic parameters for both the In–Sc and In–Y systems were obtained and the calculated phase diagrams are in good agreement with the experimental data. |
| format | Article |
| id | doaj-art-8fd3ce592e574fdfb45b5b6b541f58f7 |
| institution | Kabale University |
| issn | 1450-5339 2217-7175 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-8fd3ce592e574fdfb45b5b6b541f58f72025-02-02T21:21:14ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392217-71752018-01-0154216116710.2298/JMMB171121004H1450-53391800004HThermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculationsHu Z.0Huang C.1Tu J.2Huang Y.3Dong A.4Chongqing University of Technology, School of Materials Science and Engineering, Chongqing, China + Chongqing Municipal Key Laboratory of Institutions of Higher Education for Mould Technology, Chongqing, China + Shanghai Jiao Tong University, School of MaChongqing University of Technology, School of Materials Science and Engineering, Chongqing, China + Chongqing Municipal Key Laboratory of Institutions of Higher Education for Mould Technology, Chongqing, ChinaChongqing University of Technology, School of Materials Science and Engineering, Chongqing, China + Chongqing Municipal Key Laboratory of Institutions of Higher Education for Mould Technology, Chongqing, ChinaChongqing University of Technology, School of Materials Science and Engineering, Chongqing, China + Chongqing Municipal Key Laboratory of Institutions of Higher Education for Mould Technology, Chongqing, ChinaShanghai Jiao Tong University, School of Materials Science and Engineering, Shanghai, ChinaBased on an assessment of the phase equilibria and thermodynamic data in the literature, the thermodynamic modeling of the In–Sc and In–Y systems was carried out by means of the calculation of phase diagram (CALPHAD) method supported by first-principles calculations. The solution phases, i.e., liquid, (In), (αSc), (βSc), (αY) and (βY), were modeled with the substitutional regular solution model. Ten intermetallic compounds, including InSc3, InSc2, In4Sc5, InSc, In2Sc, In3Sc, InY2, InY, In5Y3, and In3Y were described as stoichiometric phases, while In3Y5 was modeled with a sublattice model with respect to its homogeneity range. The enthalpies of formation of the intermetallic compounds at 0 K were computed using firstprinciple calculations and were used as input for the thermodynamic optimization. A set of self-consistent thermodynamic parameters for both the In–Sc and In–Y systems were obtained and the calculated phase diagrams are in good agreement with the experimental data.http://www.doiserbia.nb.rs/img/doi/1450-5339/2018/1450-53391800004H.pdfIn-ScIn-Ythermodynamic optimizationfirst-principles calculationCALPHADphase diagram |
| spellingShingle | Hu Z. Huang C. Tu J. Huang Y. Dong A. Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations Journal of Mining and Metallurgy. Section B: Metallurgy In-Sc In-Y thermodynamic optimization first-principles calculation CALPHAD phase diagram |
| title | Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations |
| title_full | Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations |
| title_fullStr | Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations |
| title_full_unstemmed | Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations |
| title_short | Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations |
| title_sort | thermodynamic modeling of the in sc and in y systems supported by first principles calculations |
| topic | In-Sc In-Y thermodynamic optimization first-principles calculation CALPHAD phase diagram |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2018/1450-53391800004H.pdf |
| work_keys_str_mv | AT huz thermodynamicmodelingoftheinscandinysystemssupportedbyfirstprinciplescalculations AT huangc thermodynamicmodelingoftheinscandinysystemssupportedbyfirstprinciplescalculations AT tuj thermodynamicmodelingoftheinscandinysystemssupportedbyfirstprinciplescalculations AT huangy thermodynamicmodelingoftheinscandinysystemssupportedbyfirstprinciplescalculations AT donga thermodynamicmodelingoftheinscandinysystemssupportedbyfirstprinciplescalculations |