采用基于第一性原理的密度泛函理论,计算了3种碳化铬的晶格常数、电子结构、弹性模量、理论硬度和德拜温度等。结果表明,Cr3C2,Cr7C3和Cr23C6的化学键均为共价键、离子键和金属键组成的混合键;Cr3C2的热力学和力学稳定性均最高;Cr3C2,Cr7C3和Cr23C6的理论硬度值分别为20.9,18.3和13.2GPa,这与近期的实验研究结果十分相近。此外,本研究预测了3种碳化铬的徳拜温度。 The lattice constants, electronic structures, elastic moduli, theoretical hardness and Debye temperature of the three kinds of chromium carbide were calculated using the first-principles-based density functional theory. The results show that the chemical bonds of Cr3C2, Cr7C3 and Cr23C6 are all mixed bonds of covalent bond, ionic bond and metal bond. The thermodynamic and mechanical stability of Cr3C2 are the highest. The theoretical hardness values ​​of Cr3C2, Cr7C3 and Cr23C6 are 20.9 and 18.3 And 13.2GPa, which is very similar to the results of recent experimental studies. In addition, the present study predicted the Debye temperature for the three chromium carbides.