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Lin, H.-S., Wang, C.-Y., Djouadi, M.-A., Kuang, T.-C. & Dong, H.-F. (2023) Structural, mechanical and electronic properties of hafnium borides: a first principle study. Journal of Materials Science, 58 1139–1157.
Added by: Richard Baschera (2023-02-10 10:38:06) Last edited by: Richard Baschera (2023-02-16 09:56:20) |
| Type de référence: Article DOI: 10.1007/s10853-022-08022-w Numéro d'identification (ISBN etc.): 0022-2461 Clé BibTeX: Lin2023a Voir tous les détails bibliographiques  |
Catégories: ID2M, INTERNATIONAL Créateurs: Djouadi, Dong, Kuang, Lin, Wang Collection: Journal of Materials Science |
Consultations : 1/247
Indice de consultation : 11% Indice de popularité : 2.75% |
| Résumé |
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Transition metal boride, especially the hafnium boride Hf-B, is important and attractive to various applications. Understanding the correlations of material structure to mechanical properties is crucial for designing and synthesizing Hf-B compounds. In this paper, potential structures of the Hf-B system are systematically explored, and their hardness-enhancing and strength failure mechanisms are revealed through first-principle calculations. The results show that hardness of the compounds is estimated to be hard or superhard and is found to be sensitive to the B concentrations and types of sandwich-like structures. For Hf-B with sandwiches II structure, the bulk modulus, shear modulus, Young's modulus, hardness and ideal strength have linear relationship with B concentrations. Strong boron covalent bonding leads to the superhardness of Hf-B compounds with sandwiches I structure and B/(Hf + B) > 0.66. The newly predicted structure C2-HfB6 is estimated to have a superhardness of up to 50 GPa. When applying large deformation, the weakest ideal strengths of the calculated compounds are lower than 20 GPa, due to the breaking of specific Hf-B bonds and the shifting of specific angles of B atoms.
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