Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C
Tantalum carbide (TaC) and hafnium carbide (HfC), as well as mixed hafnium tantalum carbides, are of great recent scientific and industrial interest due to their structural features, and thermal, elastic and mechanical properties. In order to identify the possible crystal structure candidates in the...
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University of Novi Sad
2025-06-01
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| Series: | Processing and Application of Ceramics |
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| Online Access: | https://doiserbia.nb.rs/img/doi/1820-6131/2025/1820-61312502201Z.pdf |
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| author | Zagorac Jelena Zagorac Dejan Škundrić Tamara Pejić Milan Matović Branko Schön Johann Christian |
| author_facet | Zagorac Jelena Zagorac Dejan Škundrić Tamara Pejić Milan Matović Branko Schön Johann Christian |
| author_sort | Zagorac Jelena |
| collection | DOAJ |
| description | Tantalum carbide (TaC) and hafnium carbide (HfC), as well as mixed hafnium tantalum carbides, are of great recent scientific and industrial interest due to their structural features, and thermal, elastic and mechanical properties. In order to identify the possible crystal structure candidates in the Hf0.5Ta0.5C system that are (meta)stable for different pressures, a global search was performed on the energy landscape of the system. The obtained structure candidates were further locally optimized on the DFT level and the relaxed structures were crystallographically analysed and compared. As a result, the experimentally observed rock salt phase was found as a global minimum and dozen additional feasible modifications of Hf0.5Ta0.5C were predicted. Besides the experimentally observed NaCl-type structure, various distorted versions of this structure type were found, as well as modifications exhibiting the NiAs-, ortho- and 5-5-type of structure. Furthermore,mechanical properties including bulk, shear, Young’s moduli, elastic constants and the Vicker hardness were computed for all promising predicted structure candidates. We believe that the present results will help in understanding the structure-property relationship in mixed HfC/TaC systems. |
| format | Article |
| id | doaj-art-70c31a8496654aab8d439e2bd7f47965 |
| institution | DOAJ |
| issn | 1820-6131 2406-1034 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | University of Novi Sad |
| record_format | Article |
| series | Processing and Application of Ceramics |
| spelling | doaj-art-70c31a8496654aab8d439e2bd7f479652025-08-20T02:50:16ZengUniversity of Novi SadProcessing and Application of Ceramics1820-61312406-10342025-06-0119220121310.2298/PAC2502201ZTheoretical insight into structural and mechanical features of Hf0.5Ta0.5CZagorac Jelena0https://orcid.org/0000-0001-5012-6136Zagorac Dejan1https://orcid.org/0000-0002-3102-852XŠkundrić Tamara2https://orcid.org/0000-0002-9579-0900Pejić Milan3https://orcid.org/0000-0003-1205-6792Matović Branko4https://orcid.org/0000-0001-8022-1863Schön Johann Christian5https://orcid.org/0000-0002-3143-3664Institute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, Belgrade, Serbia Center for synthesis, processing, and characterization of materials for application in extreme conditions - CextremeLab, Institute of Nuclear Sciences Vinča, Belgrade, SerbiaInstitute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, Belgrade, Serbia Center for synthesis, processing, and characterization of materials for application in extreme conditions - CextremeLab, Institute of Nuclear Sciences Vinča, Belgrade, SerbiaInstitute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, Belgrade, Serbia Center for synthesis, processing, and characterization of materials for application in extreme conditions - CextremeLab, Institute of Nuclear Sciences Vinča, Belgrade, SerbiaInstitute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, Belgrade, Serbia Center for synthesis, processing, and characterization of materials for application in extreme conditions - CextremeLab, Institute of Nuclear Sciences Vinča, Belgrade, SerbiaInstitute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, Belgrade, Serbia Center for synthesis, processing, and characterization of materials for application in extreme conditions - CextremeLab, Institute of Nuclear Sciences Vinča, Belgrade, SerbiaMax Planck Institute for Solid State Research, Stuttgart, GermanyTantalum carbide (TaC) and hafnium carbide (HfC), as well as mixed hafnium tantalum carbides, are of great recent scientific and industrial interest due to their structural features, and thermal, elastic and mechanical properties. In order to identify the possible crystal structure candidates in the Hf0.5Ta0.5C system that are (meta)stable for different pressures, a global search was performed on the energy landscape of the system. The obtained structure candidates were further locally optimized on the DFT level and the relaxed structures were crystallographically analysed and compared. As a result, the experimentally observed rock salt phase was found as a global minimum and dozen additional feasible modifications of Hf0.5Ta0.5C were predicted. Besides the experimentally observed NaCl-type structure, various distorted versions of this structure type were found, as well as modifications exhibiting the NiAs-, ortho- and 5-5-type of structure. Furthermore,mechanical properties including bulk, shear, Young’s moduli, elastic constants and the Vicker hardness were computed for all promising predicted structure candidates. We believe that the present results will help in understanding the structure-property relationship in mixed HfC/TaC systems.https://doiserbia.nb.rs/img/doi/1820-6131/2025/1820-61312502201Z.pdftantalum hafnium carbidehfc/tacdftmechanical properties |
| spellingShingle | Zagorac Jelena Zagorac Dejan Škundrić Tamara Pejić Milan Matović Branko Schön Johann Christian Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C Processing and Application of Ceramics tantalum hafnium carbide hfc/tac dft mechanical properties |
| title | Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C |
| title_full | Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C |
| title_fullStr | Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C |
| title_full_unstemmed | Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C |
| title_short | Theoretical insight into structural and mechanical features of Hf0.5Ta0.5C |
| title_sort | theoretical insight into structural and mechanical features of hf0 5ta0 5c |
| topic | tantalum hafnium carbide hfc/tac dft mechanical properties |
| url | https://doiserbia.nb.rs/img/doi/1820-6131/2025/1820-61312502201Z.pdf |
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