Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties
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Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal structure prediction via energy landscape explorations of pristine hafnium carbide supplemented by data mining. Apart from the well-known equilibrium rock salt phase, we predict eight new polymorphs of HfC. The predicted HfC phases appear in the energy landscape with known structure types such as the WC type, NiAs type, 5-5 type, sphalerite (ZnS) type, TlI type, and CsCl type; in addition, we predict two new structure types denoted as ortho_HfC and HfC_polytype, respectively. Moreover, we have investigated the structural characteristics and mechanical properties of hafnium carbide at the DFT level of computation, which opens diverse applications in various technological domain...s.
Кључне речи:
hafnium carbide / structure prediction / mechanical propertiesИзвор:
Crystals, 2024, 14, 4, 340-Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
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VinčaTY - JOUR AU - Zagorac, Jelena AU - Schön, Johann Christian AU - Matović, Branko AU - Butulija, Svetlana AU - Zagorac, Dejan PY - 2024 UR - https://vinar.vin.bg.ac.rs/handle/123456789/13134 AB - Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal structure prediction via energy landscape explorations of pristine hafnium carbide supplemented by data mining. Apart from the well-known equilibrium rock salt phase, we predict eight new polymorphs of HfC. The predicted HfC phases appear in the energy landscape with known structure types such as the WC type, NiAs type, 5-5 type, sphalerite (ZnS) type, TlI type, and CsCl type; in addition, we predict two new structure types denoted as ortho_HfC and HfC_polytype, respectively. Moreover, we have investigated the structural characteristics and mechanical properties of hafnium carbide at the DFT level of computation, which opens diverse applications in various technological domains. T2 - Crystals T1 - Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties VL - 14 IS - 4 SP - 340 DO - 10.3390/cryst14040340 ER -
@article{ author = "Zagorac, Jelena and Schön, Johann Christian and Matović, Branko and Butulija, Svetlana and Zagorac, Dejan", year = "2024", abstract = "Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal structure prediction via energy landscape explorations of pristine hafnium carbide supplemented by data mining. Apart from the well-known equilibrium rock salt phase, we predict eight new polymorphs of HfC. The predicted HfC phases appear in the energy landscape with known structure types such as the WC type, NiAs type, 5-5 type, sphalerite (ZnS) type, TlI type, and CsCl type; in addition, we predict two new structure types denoted as ortho_HfC and HfC_polytype, respectively. Moreover, we have investigated the structural characteristics and mechanical properties of hafnium carbide at the DFT level of computation, which opens diverse applications in various technological domains.", journal = "Crystals", title = "Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties", volume = "14", number = "4", pages = "340", doi = "10.3390/cryst14040340" }
Zagorac, J., Schön, J. C., Matović, B., Butulija, S.,& Zagorac, D.. (2024). Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties. in Crystals, 14(4), 340. https://doi.org/10.3390/cryst14040340
Zagorac J, Schön JC, Matović B, Butulija S, Zagorac D. Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties. in Crystals. 2024;14(4):340. doi:10.3390/cryst14040340 .
Zagorac, Jelena, Schön, Johann Christian, Matović, Branko, Butulija, Svetlana, Zagorac, Dejan, "Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties" in Crystals, 14, no. 4 (2024):340, https://doi.org/10.3390/cryst14040340 . .