A new superhard carbon allotrope: Orthorhombic C20 |
| |
| Authors: | Qun Wei Chenyang Zhao Meiguang Zhang Haiyan Yan Yingjiao Zhou Ronghui Yao |
| |
| Institution: | 1. School of Physics and Optoelectronic Engineering, Xidian University, Xi''an 710071, PR China;2. School of Microelectronics, Xidian University, Xi''an 710071, PR China;3. College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, 721016 Baoji, PR China;4. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, 721013 Baoji, PR China |
| |
| Abstract: | A new superhard carbon orthorhombic allotrope oC20 is proposed, which exhibits distinct topologies including C4, C3 and two types of C6 carbon rings. The calculated elastic constants and phonon spectra reveal that oC20 is mechanically and dynamically stable at ambient pressure. The calculated electronic band structure of oC20 shows that it is an indirect band gap semiconductor with a band gap of 4.46 eV. The Vickers hardness of oC20 is 75 GPa. The calculated tensile and shear strength indicate that the weakest tensile strength is 64 GPa and the weakest shear strength is 48 GPa, which means oC20 is a potential superhard material. |
| |
| Keywords: | Carbon Superhard materials Ideal strength |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
