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First-principles prediction of metastable niobium and tantalium nitrides M4N5 and M5N6 stoichiometry |
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| Authors: | T Chihi M Fatmi B Ghebouli |
| Institution: | a Laboratory of Elaboration of New Materials and their Characterization, University Ferhat Abbas of Setif, Setif 19000, Algeria b Research Unit on Emerging Materials (RUEM), Ferhat Abbas University of Setif, Setif 19000, Algeria c Laboratory of Physics and Mechanics of Metallic Materials (LP3M), Ferhat Abbas University of Setif, Setif 19000, Algeria d Laboratory of Studies of Surfaces and Interfaces of Solids Materials, University Ferhat Abbas, Algeria |
| Abstract: | A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the structural, elastic and electronic properties of M4N5 and M5N6 (M = a transition metal (TM) Nb, Ta). C33 elastic constant for all compounds is found to be much larger than C11, indicating that a-axis is more compressible than c-axis. Interestingly, we find that C33 and C11 are significantly larger than other elastic constants, resulting in a pronounced elastic anisotropy. |
| Keywords: | Nitrides Ab-initio calculations Band structures Mechanical properties |
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