A superhard incompressible carbon allotrope with deformation-induced transformation to diamond
Lingyu Liu,
Linyan Wang,
Pan Ying,
Meng Hu,
Yueqing Li,
Fanggong Cai,
Qinyong Zhang
Affiliations
Lingyu Liu
Key Laboratory of materials and surface technology (Ministry of Education), School of Materials Science and Engineering, Xihua University, Chengdu 610039, Sichuan, China
Linyan Wang
Center for High Pressure Science, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Pan Ying
National Key Laboratory of Advanced Casting Technologies, MIIT Key Laboratory of Advanced Metallic and Intermetallic Materials Technology, Engineering Research Center of Materials Behavior and Design, Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, China
Meng Hu
School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China
Yueqing Li
Department of Mathematics and Physics, Shijiazhuang Tiedao University, Shijiazhuang 050043, China; Corresponding author
Fanggong Cai
Key Laboratory of materials and surface technology (Ministry of Education), School of Materials Science and Engineering, Xihua University, Chengdu 610039, Sichuan, China
Qinyong Zhang
Key Laboratory of materials and surface technology (Ministry of Education), School of Materials Science and Engineering, Xihua University, Chengdu 610039, Sichuan, China
Summary: Recognizing the indispensability of hard materials in industrial applications, the persistent pursuit of ultra-strong and superhard materials has been a subject of extensive research. Carbon, with its versatile hybridization possibilities, emerges as a promising avenue for the creation of such materials. Herein, based on first-principles calculations, we predict an all-sp3 hybrid orthorhombic carbon allotrope named C10. It exhibits greater incompressibility along the [010] direction than diamond, demonstrating an extreme hardness with Vickers hardness of up to 72.8 GPa. The Young’s modulus of C10 displays anisotropy, closely comparable to diamond along the x axis direction, while maintaining excellent mechanical stability within the range of 100 GPa. Notably, under the influence of shear force, it undergoes transformation into diamond. Functioning as a transparent semiconductor with a wide indirect band gap of 4.55 eV, C10 holds promise as a potential superhard material in the semiconductor industry, especially under extreme conditions.
