Ground-state properties and hardness of high density BC6N phases originating from diamond structure

摘要：

We report two possible metastable high density BC6N phases originating from the diamond structure. The ground-state properties of the BC6N phases are calculated using first-principles density-functional methods and the Vickers hardness is estimated using a semiempirical microscopic model. The calculated results show that two BC6N phases are semiconductors with Vickers hardness about 79-80 GPa, indicating that the zinc-blende-like BC6N compounds are superhard material and have larger hardness than cubic BC2N and cubic boron nitride.

作者: Xiaoguang Luo Xiaoju Guo Zhongyuan Liu Julong He Dongli Yu Yongjun Tiana Hui-Tian Wang

作者单位: State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China and De

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 757-760

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）