A tetragonal phase of superhard BC2N

被引:33
|
作者
Zhou, Xiang-Feng [1 ]
Sun, Jian [1 ]
Qian, Quang-Rui [1 ]
Guo, Xiaoju [2 ]
Liu, Zhongyuan [2 ]
Tian, Yongjun [2 ]
Wang, Hui-Tian [1 ]
机构
[1] Nanjing Univ, Nanjing Natl Lab Microstruct, Nanjing 210093, Peoples R China
[2] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
关键词
FUNCTIONAL PERTURBATION-THEORY; HIGH-PRESSURE; CUBIC BC2N; RAMAN;
D O I
10.1063/1.3117521
中图分类号
O59 [应用物理学];
学科分类号
摘要
Based on first-principles calculation, we predict a tetragonal phase of BC2N (t-BC2N), which matches the experiment well because the estimated Vickers hardness and the simulated X-ray diffraction (XRD) and Raman patterns are in excellent agreement with the experimental results besides the low total energy and formation energy. In particular, we acquire the underlying physics behind the apparent lack of the transverse optical mode in the measured Raman spectrum and find the interesting electronic structure transition among the polymorph of superhard BC2N compounds. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3117521]
引用
收藏
页数:4
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