Structural, Anisotropic and Thermodynamic Properties of Imm2-BCN
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2016年第6期
论文作者：邢孟江 LI Binhua YU Zhengtao CHEN Qi
文章页码：1272 - 1279
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 CV and CP, the Grüneisen parameter γ, and the Debye temperature ΘD with pressure P and temperature T were also studied systematically.
邢孟江，LI Binhua，YU Zhengtao，CHEN Qi
Faculty of Information Engineering & Automation,Kunming University of Science and Technology
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 CV and CP, the Grüneisen parameter γ, and the Debye temperature ΘD with pressure P and temperature T were also studied systematically.
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