Abstract
In this paper, based on first-principles theoretical calculation and Vesta modeling, nitrogen atoms were doped in the Ir-C of Pnma phase and carbon atoms were doped in the Ir-N of Pnnm phase to obtain a new IR-C-N system.The structure optimization and static self-consistent cycle optimization of the doped structure were carried out. The elastic calculation of the optimized structure was carried out under the pressure of 0Gpa. Through the analysis of the calculation results, the compound has shown good brittleness under certain doping ratios.
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