基于密度泛函理论,采用广义梯度近似方法,研究了C-N化合物的结构性质和力学各向异性。计算了C-N化合物的弹性常数及Poisson比、剪切模量、弹性模量、剪切模量各向因子、体积模量、声速以及Debye温度,分析了其各向异性与结构的关系。研究表明:每种C-N化合物均有不同程度的力学各向异性,而h-C11N4材料由于它本身的层状结构导致它具有很大的各向异性。 Based on the density functional theory, the structural properties and mechanical anisotropy of C-N compounds were studied by generalized gradient approximation. The elastic constants and Poisson’s ratio, shear modulus, elastic modulus, shear modulus anisotropy, bulk modulus, sonic velocity and Debye temperature of C-N compounds were calculated. The relationship between the anisotropy and the structure was analyzed. The results show that each C-N compound has different degrees of mechanical anisotropy, while h-C11N4 has great anisotropy due to its own layered structure.