First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems
This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducte...
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| Format: | Article |
| Language: | English |
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University of Belgrade, Technical Faculty, Bor
2020-01-01
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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/1450-5339/2020/1450-53392000001H.pdf |
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| author | Huang Y.-Y. Wu B. Li F. Chen L.-L. Deng Z.-X. Chang K. |
| author_facet | Huang Y.-Y. Wu B. Li F. Chen L.-L. Deng Z.-X. Chang K. |
| author_sort | Huang Y.-Y. |
| collection | DOAJ |
| description | This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved. |
| format | Article |
| id | doaj-art-81cbf3dbe70a4260bdcd2f977061a2f3 |
| institution | Kabale University |
| issn | 1450-5339 2217-7175 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-81cbf3dbe70a4260bdcd2f977061a2f32025-02-02T18:33:41ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392217-71752020-01-0156110911810.2298/JMMB190211001H1450-53392000001HFirst-principles and CALPHAD-type study of the Ir-Mo and Ir-W systemsHuang Y.-Y.0Wu B.1Li F.2Chen L.-L.3Deng Z.-X.4Chang K.5Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, P.R. China + Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese AcadeMultiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, P.R. ChinaSchool of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai, P. R. ChinaEngineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, P.R. ChinaEngineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, P.R. ChinaEngineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, P.R. ChinaThis study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.http://www.doiserbia.nb.rs/img/doi/1450-5339/2020/1450-53392000001H.pdfcalphadir-moir-wphase diagramfirst-principles |
| spellingShingle | Huang Y.-Y. Wu B. Li F. Chen L.-L. Deng Z.-X. Chang K. First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems Journal of Mining and Metallurgy. Section B: Metallurgy calphad ir-mo ir-w phase diagram first-principles |
| title | First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems |
| title_full | First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems |
| title_fullStr | First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems |
| title_full_unstemmed | First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems |
| title_short | First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems |
| title_sort | first principles and calphad type study of the ir mo and ir w systems |
| topic | calphad ir-mo ir-w phase diagram first-principles |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2020/1450-53392000001H.pdf |
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