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Lu, J, Guo, J, Shi, C, Ren, X, Han, F, Wang, J and Yang, Q (2023) Hardness prediction of the carbides in Fe-based multi-elements alloy by first-principles. MRS Communications, 13 (6). pp. 1315-1319. ISSN 2159-6859
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Hardness prediction of the carbides in Fe-based multi-elements alloy by first-principles.pdf - Accepted Version Available under License Creative Commons Attribution Non-commercial No Derivatives. Download (279kB) | Preview |
Abstract
The electronic structures of the carbides such as VC, WC, V2C, Mo2C, Cr7C3 and Cr23C6 in Fe-based multi-elements alloy were investigated by first principles. According to the bonding characteristics, the different models were adopted to predict the hardness of these carbides, then, which were compared with experimental. The results show that VC, WC, V2C, Mo2C, Cr7C3 and Cr23C6 are all strong covalent solids and a small metallicity, as well as the contribution of d valence electrons to s-p-d hybridization. Their hardness are 25.80 GPa, 24.28 GPa, 11.52 GPa, 17.06 GPa, 15.07 GPa and 12.78 GPa respectively, which are good agreement with experimental.
| Item Type: | Article |
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| Additional Information: | This article has been published in a revised form in MRS Communications 13, 1315–1319 (2023). https://doi.org/10.1557/s43579-023-00458-8 This version is published under a Creative Commons CC-BY-NC-ND licence. No commercial re-distribution or re-use allowed. Derivative works cannot be distributed. © The Author(s), under exclusive licence to The Materials Research Society, 2023 |
| Uncontrolled Keywords: | 0912 Materials Engineering |
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Engineering |
| Publisher: | Materials Research Society |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 04 Apr 2024 08:30 |
| Last Modified: | 04 Apr 2024 08:30 |
| DOI or ID number: | 10.1557/s43579-023-00458-8 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/22842 |
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