Hardness of α- and β-Si3-nCnN4 (n=0,1, 2, 3) crystals

摘要：

The hardness of α-and β-Si3-nCnN4 (n-0,1,2,3) crystals were calculated by using our microscopic model of hardness combined with first principles calculations. The results show that the hardness progressively increased with the increase of carbon content. Both C-rich α-and β-SiC2N4 phases are novel superhard materials whose hardness is at the range of 57-61 GPa, which can rival to that of c-BN. The two Si-rich SiC2N4 phases are also superhard materials, but their hardness is just higher than 40 GPa. The C-N bonds with short length and lower ionicity play key role to the increase of hardness. The Si-N bonds in the presented SiCN phases have shorter bond length than the binary silicon nitride and also contribute to the increase of hardness.

作者: H.J.Du D.C.Li J.L.He D.L.Yu B.Xu Z.Y.Liu H.-T.Wang Y.J.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 National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China Depart

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: 140-143

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）