کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1593031 | 1002682 | 2011 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study](/preview/png/1593031.png)
By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an analogous compound Re3C have been investigated. Our results agree well with the available experimental and theoretical data. The proposed Re3C is shown to be energetically, mechanically and dynamically stable and also incompressible. Furthermore, it is suggested that the incompressibility of these compounds is originated from the strong covalent bonding character with the hybridization of 5d orbital of Re and the 2p orbital of C or N, and a zigzag topology of interconnected bonds, e.g., Re–Re, Re–C or Re–N bonding.
► The physical properties of rhenium carbides and nitrides have been explored.
► A new compound Re3C is predicted to be stable and incompressible.
► The origin of their incompressibility is presented.
Journal: Solid State Communications - Volume 151, Issue 23, December 2011, Pages 1842–1845