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Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation(GGA). The elastic constants were confirmed that the predicted Imm2-BCN is mechanically stable. The anisotropy of elastic properties were also studied systematically. The anisotropy studies of Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio show that the Imm2-BCN exhibits a large anisotropy. Through the quasi-harmonic Debye model, the relations between the equilibrium volume V, thermal expansion α, the heat capacity C_V and CP, the Grüneisen parameter γ, and the Debye temperature Θ_D with pressure P and temperature T were also studied systematically.
Structural, anisotropic, and thermodynamic properties of Imm2-BCN were studied based on density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation (GGA). The elastic constants were confirmed that the predicted Imm2-BCN is mechanically stable. The anisotropy of elastic properties were also studied systematically. The anisotropy studies of Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio show that the Imm2-BCN exhibits a large anisotropy. Through the quasi-harmonic Debye model, the relations between the equilibrium volume V, thermal expansion α, the heat capacity C_V and CP, the Grüneisen parameter γ, and the Debye temperature Θ_D with pressure P and temperature T were also also studied systematically.