Abstract
First principles calculations are used to study the structural, mechanical, and electronic properties of C2N2(CH2). Due to the large bulk modulus and shear modulus, C2N2(CH2) can be regarded as a potential candidate of incompressible and hard material. For the first time, the tensors of the elastic constants were calculated and used for the analysis and visualization of the directional dependence of the Young’s modulus and shear modulus. The maximal value of the Young’s modulus is along the [001] direction. The calculated band structure is typical for insulator. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansions, heat capacities, Grüneisen parameter on the temperature and pressure are obtained in the pressure range from 0 to 100GPa and temperature range from 0 to 2000K.
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