First Principles Study on Stability，Elastic Properties and Electronic Structure of Al Doped CrN and Cr₂N AITranslate

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Basic Information:

DOI：10.13373/j.cnki.cjrm.XY22010024

Chinese Library Classification Number:TB383

Citation Information:

In metal nitride complexes，chromium nitride has been used as protective and wear-resistant materials because of its high hardness and high melting point. Doping，which is one of the most effective methods to adjust the electrical and mechanical properties of the chromium nitride materials. The comprehensive properties of aluminum doped CrN and aluminum doped Cr₂N that change would to come. According to the investigation，the influence of doping on the comprehensive properties of CrN and Cr₂N on the atomic scale，which is a blank to be filled in the research on the influence of aluminum doping on the comprehensive properties of CrN and Cr₂N. The stability，elastic properties and electronic structures of CrN，Cr₃N₄Al，Cr₂N₄Al₂，Cr₂N，Cr₅N₃Al and Cr₄N₃Al₂ were theoretically calculated and compared by the plane wave ultra soft pseudopotential method based on density functional theory. The calculation results showed that both Al-doped CrN and Cr₂N would exist stably. Al doping would improve the stiffness，plasticity，hardness and Debye temperature of CrN system，and Al-doped Cr₂N could reduce the stiffness，plasticity，hardness and Debye temperature of Cr₂N system. Among them，the hardness value of Cr₂N was larger than that of CrN，and the hardness value of CrN increased with the increase of Al content，which was consistent with a large number of experimental results. The results of three-dimensional Young's modulus and anisotropy index showed that the anisotropy index of Al-doped CrN and Cr₂N decreased. The density of states and Poisson's ratio analysis suggested that all the six systems had certain metallic properties，and the differential charge density results were demonstrated that the effects of doping Al atoms on Cr and N interactions in CrN and Cr₂N were different due to the different structures of CrN and Cr₂N. The lattice parameters （a，b，c），elastic constant C_ij，bulk elastic modulus （B），shear modulus （G） and Young's modulus （E） of CrN and Cr₂N were calculated，which consistented with those reported in other literatures. The stability criterion of elastic constants showed that CrN，Cr₃N₄Al，Cr₂N₄Al₂，Cr₂N，Cr₅N₃Al and Cr₄N₃Al₂ could be exist stably. The enthalpies of formation of CrN，Cr₃N₄Al，Cr₂N₄Al₂，Cr₂N，Cr₅N₃Al and Cr₄N₃Al₂ were calculated to be -0.65，-0.77，-0.95，-0.81，-0.75 and -0.59 eV·atom⁻¹，respectively. The formation energy of doped impurities was related to the specific sample preparation environment，that was，to the chemical potential of relevant elements，and the influence of competitive phase needed to be considered for the stability of the system. The phase diagrams of the four doping systems were drawn，and the stable chemical potential regions of the four doping systems were discussed，and it was found that the four doping systems could be prepared. In view of Pugh criterion，it was found that these six systems belonged to ductile materials，nevertheless Al doped CrN reduced the toughness of the system，while Al doped Cr₂N improves the toughness of the system，meanwhile，the same results could be verified based on differential charge density diagram analysis. Young's modulus results showed that Al doped CrN increased its stiffness，while Al doped Cr₂N decreased its stiffness. Poisson's ratio analysis showed that the values of the six systems vary from 0.26 to 0.44，indicating that the six systems were metallic. The density of states and the number of electrons at Fermi level were greater than 0，indicating that the six systems were metallic. In CrN system，when Cr was replaced by Al，the electron density nearby Cr and Al atoms decreased，the electron density within touch non-metallic N atoms increased，and there was also electron exchange between Cr and Al atoms and N atoms along Cr-N and Al-N directions. The addition of Al atom made the distribution of electron cloud more uniform and reduced the directivity，so it would increase the plasticity of the material. In Cr₂N system，the addition of Al atoms could enhance the interaction between metal atoms and form a directional "similar covalent bond" between Al and Cr，as well as between Al and Al，as a result，it weakened the plasticity of Cr₂N system. This paper would not only provide ideas for similar research，but also give more in-depth theoretical reference value to the research of the same material.