Body-centered superhard BC2N phases from first principles
Body-centered BC2N deduced from the unit cell of the recently predicted body-centered carbon F. J. Ribeiro et al., Phys. Rev. B 74, 172101 (2006) are studied with first-principles pseudopotential density functional method. The structural, electronic, and mechanical properties are investigated for 11 possible atomic configurations of body-centered BC2N. Our results show that the sp3-bonded body-centered BC2N phases have lower density than the previously investigated sp3-bonded zinc-blende BC2N, wurtzite BC2N, and chalcopyrite BC2N. The struc-A and struc-B composed of the maximum numbers of C-C and B-N bonds have the lowest total energy among the investigated body-centered BC2N structures. Their calculated bulk moduli are 305 and 309 GPa, respectively. The theoretical Vickers hardness of the body-centered BC2N is over 60 GPa, indicating that it is a potential superhard material with the hardness comparable to cubic boron nitride.
Xiaoguang Luo Hui-Tian Wang Xiaoju Guo Bo Xu Qinghua Wu Qianku Hu Zhongyuan Liu Julong He Dongli Yu Yongjun Tian
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Na State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao
国际会议
广州
英文
761-766
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）