New insight into the effect of C concentration on the structural stability, elastic modulus, hardness and thermodynamic properties of Nb C carbides
Source abstract
Abstract
Although some Nb C binary carbides (NbC and Nb 6C 5) have been reported, the structural feature and mechanical properties of the other Nb C binary carbides are not unclear. In particular, the influence of C concentration on the structural stability, mechanical and thermodynamic properties of Nb C is also unknown. To solve this problem, here, the influence of C concentration on the structural stability, mechanical and thermodynamic properties of Nb C binary carbides is studied by the first-principles calculations. The calculated results show that two novel Nb 3C 2 ( Cmcm and Pnma) and one Nb 8C 7 are predicted. The convex hull shows that the Nb 6C 5 has better thermodynamic stability in comparison to the other six Nb C cardies. Importantly, it is found that the calculated shear modulus, Young`s modulus, hardness and Debye temperature of Nb C carbides increase with increasing C concentration. Essentially, the increasing mechanical properties and Debye temperature are that the high concentration of C enhances the localized hybridization between the Nb atom and C atom, which forms the strong Nb C bond. However, the high concentration of C weakens the ductility of Nb C carbides. Here, the results show that the Nb 23C 6, Nb 3C 2 and Nb 4C 3 show ductility. On the contrary, the Nb 6C 5, Nb 8C 7 and NbC exhibit brittleness. Therefore, I believe that the adjustment of C concentration can improve the mechanical and thermodynamic properties of Nb C high-temperature carbides, which are potentially used in various high-temperature industries.
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