First-Principles Investigation of Dense B4C3

摘要：

Five dense B4C3 structures are established via substitution of N atoms with B atoms in the five hypothetical dense C3N4 phases. Lattice parameters and elastic and electronic properties of these five B4C3 polymorphs are investigated by first-principles calculations. Our calculations show that β-B4C3 is energetically favorable relative to other structures. The pseudocubic B4C3 is conductive, and the other four structures are semiconductive. Vickers hardness of the four semiconductive B4C3 crystals is calculated using the microscopic model of hardness. These four B4C3 polymorphs are found to be superhard materials, with hardness values higher than 55 Gpa. Both the cubic and the cubic spinel phases of B4C3 exhibit higher hardness, which is comparable with the hardness of cubic boron nitride. The relationship between hardness and crystal structure is also discussed.

作者: Xiaoju Guo Julong He Bo Xu Zhongyuan Liu Dongli Yu Yongjun Tian

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 State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao

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: 752-756

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）