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Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations by Fan, Chang-Zeng; Zeng, Song-Yan; Li, Li-Xin; Liu, Ri-Ping; Wang, Wen-Kui; Zhang, Ping; Yao, Yu-Gui is a scholarly article available to read on EtoBox.

What is Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations about?

We have performed systematic first-principles calculations on di-carbide, -nitride, -oxide and -boride of platinum and osmium with the fluorite structure. It is found that only PtN$_{2}$, OsN$_{2}$ and OsO$_{2}$ are mechanically stable. In particular OsN$_{2}$ has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN$_{2}$ is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense packed fluorite structure.

Author

Fan, Chang-Zeng; Zeng, Song-Yan; Li, Li-Xin; Liu, Ri-Ping; Wang, Wen-Kui; Zhang, Ping; Yao, Yu-Gui

Published

2006

Language

EN