Orthorhombic C10: A new superdense carbon allotrope

Publication date: Available online 2 August 2019Source: Physics Letters AAuthor(s): Qun Wei, Wen Tong, Ruike Yang, Haiyan Yan, Bing Wei, Meiguang Zhang, Xinchao Yang, Rui ZhangAbstractBy using unbiased crystal structure searching technique combined with first-principles calculations, a new superdense carbon phase C10 (space group: C222) with a density of 3.55g/cm3 (larger than that of diamond (3.50g/cm3)) is uncovered. The C10 phase has a 10-atom unit cell in the full sp3 bonding network. A systematic theoretical study of the electronic, dynamic, optical, and elastic properties of superdense carbon C10 was carried out. In addition, we studied the homologous fracture mode by calculating the ideal tensile and shear strength of C10 phase. It was confirmed that C10 is a superhard insulator material with HSE06 band gap of 4.60 eV.

Source: Physics Letters A - August 3, 2019 Category: Physics Source Type: research