| Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study | |
| Wang, Yun-Jiang1; Wang, Chong-Yu1,2 | |
| Corresponding Author | Wang, Yun-Jiang(wangyunjiang05@mails.tsinghua.edu.cn) |
| 2009-08-15 | |
| Source Publication | JOURNAL OF APPLIED PHYSICS
 |
| ISSN | 0021-8979 |
| Volume | 106Issue:4Pages:5 |
| Abstract | The mechanical properties and electronic structure of diamondlike BC5 are studied by ab initio method. The results for elastic moduli, stress-strain relationships, and ideal strengths are presented. The calculated properties agree well with the existing experiments. BC5 possesses very large elastic moduli and ideal strengths, suggesting its intrinsical superhard nature. Its ideal tensile strengths are much larger than ideal shear strengths. Electronic structures show that strong covalent bond network through sp(3) hybridization is the origin of excellent mechanical properties of BC5. The failure of BC5 is attributed to the breaking of the B-C bond. BC5 is predicted to be metallic and remains its electronic properties at finite strain. Our results show that BC5 has good prospect in electronic application as a superhard material. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3195082] |
| Funding Organization | Ministry of Science and Technology of China |
| DOI | 10.1063/1.3195082 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Ministry of Science and Technology of China[2006CB605102] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Applied |
| WOS ID | WOS:000270083800028 |
| Publisher | AMER INST PHYSICS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/99260 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Yun-Jiang |
| Affiliation | 1.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, Yun-Jiang,Wang, Chong-Yu. Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study[J]. JOURNAL OF APPLIED PHYSICS,2009,106(4):5. |
| APA | Wang, Yun-Jiang,&Wang, Chong-Yu.(2009).Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study.JOURNAL OF APPLIED PHYSICS,106(4),5. |
| MLA | Wang, Yun-Jiang,et al."Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study".JOURNAL OF APPLIED PHYSICS 106.4(2009):5. |
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