A tetragonal phase of superhard BC2N

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.

作者: Xiang-Feng Zhou Jian Sun Quang-Rui Qian Xiaoju Guo Zhongyuan Liu Yongjun Tian Hui-Tian Wang

作者单位: Nanjing National Laboratory of Microstructures and Department of Physics, Nanjing University, Nanjin State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 147-150

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）