摘要
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 studied systematically.
基金
Funded by the Fund for Talents of Yunnan Province,China(No.KKSY201403006)
the National Natural Science Foundation of China(No.61564005)
