| Autor: |
Meng-Ru Chen, Xi-Long Dou, Ting Song, Zhi-Peng Yan, Xiao-Wei Sun |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Results in Physics, Vol 61, Iss , Pp 107779- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2211-3797 |
| DOI: |
10.1016/j.rinp.2024.107779 |
| Popis: |
A novel superhard structure of TiB3 is predicted and its phase transitions, mechanical properties and electronic structure up to 200 GPa are studied employing first-principles calculation. We propose a new structure by substituting the highly stable Amm2 structure with excellent mechanical properties in VB3. Enthalpy calculations demonstrate its superior energetic stability compared to the previously predicted C2/m structure via particle swarm optimization. Furthermore, it maintains stability up to 93.8 GPa and transforms into a P2/m structure under further compression. The Amm2 structure stands as a novel superhard phase with a hardness of 51.6 GPa by Chen’s model, surpassing the C2/m structure by 3.2 GPa. This disparity arises from structural distinctions, with the Amm2 structure featuring boron plates consisting of more layers, resulting in stronger B-B interactions. This novel superhard structure stands as the hardest reported Ti-B compound to date, poised to replace conventional superhard material c-BN in cutting tools and wear-resistant coatings. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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