Theoretical Hardness of the cubic BC2N

摘要：

Vickers hardness of the cubic BC2N has been investigated using the microscopic hardness model, in which the parameters have been obtained using first principles calculations. Ionicities of the chemical bonds in the cubic BC2N depend on their surrounding chemical environments, which are included in the hardness calculations of the cubic BC2N using the population ionicity scale. For the four selected configurations of the cubic BC2N, the theoretical Vickers hardness has been found to lie between 70 and 72 GPa, consistent with the experimental value of 76 GPa. According to our calculations, it should be the cubic BC2N that ranks second among the superhard materials instead of the cubic BN. ? 2006 Published by Elsevier B.V.

关键词： Hardness Cubic BC2N Fiist principles calculation

作者: Xiaoju Guo Zhongyuan Liu Xiaoguang Luo Dongli Yu Julong He Yongjun Tian Jian Sun 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 State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao National Laboratory of Solid State Microstructures and Department of Physics.Nanjing University, Nan

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: 747-751

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）