Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study

作者：Miao Naihua; Sa Baisheng; Zhou Jian; Sun Zhimei^*; Ahuja Rajeev

来源：Solid State Communications, 2011, 151(23): 1842-1845.

DOI：10.1016/j.ssc.2011.08.011

• Hard materials
• Mechanical properties
• First-principles

By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re(2)C, Re(2)N, Re(3)N and an analogous compound Re(3)C have been investigated. Our results agree well with the available experimental and theoretical data. The proposed Re(3)C 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.

• 出版日期2011-12
• 单位厦门大学