1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China;
2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China
Via structural searching methodology and first-principles calculations, we predicted two new BC6N allotropes, a C-centered monoclinic BC6N (Cm-BC6N) and a primitive-centered monoclinic BC6N (Pm-BC6N). The lattice vibrations, elastic properties, ideal strength, theoretical hardness, and electronic structure of the predicted BC6N were investigated systematically. Our results reveal that Cm-BC6N is more favorable energetically than graphite-like g-BC6N above 20.6 GPa, which is lower than the transition pressures of r-BC6N, t-BC6N, and Pm-BC6N. Both Cm-BC6N and Pm-BC6N are indirect semiconductors with band gaps of 2.66 eV and 0.36 eV, respectively. Cm-BC6N exhibits the excellent ideal shear strength of 53.9 GPa in (011)[011], much greater than that of Pm-BC6N (25.0 GPa in (010)[101] shear direction), and Cm-BC6N shows a much lower anisotropy in shear strength than Pm-BC6N. The Vickers hardness of Cm-BC6N is estimated to be above 80 GPa, which is more outstanding than those of t-BC6N and r-BC6N.
Received: 17 June 2019
Revised: 10 July 2019
Accepted manuscript online:
PACS:
62.20.-x
(Mechanical properties of solids)
Fund:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21671168 and 21875205), the Hebei Natural Science Foundation, China (Grant No. B2015203096), and the Qinhuangdao Science and Technology Support Program, China (Grant No. 201703A014).
Elastic properties of CaCO3 high pressure phases from first principles Dan Huang(黄丹), Hong Liu(刘红), Ming-Qiang Hou(侯明强), Meng-Yu Xie(谢梦雨), Ya-Fei Lu(鹿亚飞), Lei Liu(刘雷), Li Yi(易丽), Yue-Ju Cui(崔月菊), Ying Li(李营), Li-Wei Deng(邓力维), Jian-Guo Du(杜建国). Chin. Phys. B, 2017, 26(8): 089101.
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