Hardness of T-carbon: Density functional theory calculations
文献类型：期刊论文
| 作者 | X. Q. Chen ; H. Y. Niu ; C. Franchini ; D. A. Z. Li ; Y. Y. Li |
| 刊名 | Physical Review B
 |
| 出版日期 | 2011 |
| 卷号 | 84期号:12 |
| ISSN号 | 1098-0121 |
| 关键词 | superhard rhenium diboride elastic-constants ambient-pressure metal borides crystals diamond search boron |
| 中文摘要 | We reconsider and interpret the mechanical properties of the recently proposed allotrope of carbon, T-carbon [Sheng et al., Phys. Rev. Lett. 106, 155703 (2011)], using density functional theory in combination with different empirical hardness models. In contrast with the early estimation based on Gao et al.'s model, which attributes to T-carbon a high Vickers hardness of 61 GPa comparable to that of superhard cubic boron nitride (c-BN), we find that T-carbon is not a superhard material, since its Vickers hardness does not exceed 10 GPa. Besides providing clear evidence for the absence of superhardness in T-carbon, we discuss the physical reasons behind the failure of Gao et al.'s and Simunek and Vackar's (SV) models in predicting the hardness of T-carbon, residing in their improper treatment of the highly anisotropic distribution of quasi-sp(3)-like C-C hybrids. A possible remedy for the Gao et al. and SV models based on the concept of the superatom is suggested, which indeed yields a Vickers hardness of about 8 GPa. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30266]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | X. Q. Chen,H. Y. Niu,C. Franchini,et al. Hardness of T-carbon: Density functional theory calculations[J]. Physical Review B,2011,84(12). |
| APA | X. Q. Chen,H. Y. Niu,C. Franchini,D. A. Z. Li,&Y. Y. Li.(2011).Hardness of T-carbon: Density functional theory calculations.Physical Review B,84(12). |
| MLA | X. Q. Chen,et al."Hardness of T-carbon: Density functional theory calculations".Physical Review B 84.12(2011). |
入库方式： OAI收割
来源：金属研究所
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