Abstract
Using the first-principles calculations, we have predicted the mechanical and thermal properties of N2CO, which belongs to the tetragonal structure (space group P43) with a = 5.18 Å, c = 3.99 Å and the c/a = 0.77. The tetragonal phase N2CO is thermodynamically, mechanically and dynamically stable, as verified by the cohesive energy, elastic constants and phonon dispersion. Further research show that N2CO has brittleness (B/G = 1.22), high Vickers hardness (47 GPa) and high Debye temperature (1383 K). The results show that the tetragonal N2CO can potentially be used as a superhard material.
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