Ab initio studies of novel carbon nitride phase C2N2(CH2)

作者：Wei, Qun^*; Zhang, Meiguang; Guo, Lixin; Yan, Haiyan; Zhu, Xuanmin; Lin, Zhengzhe; Guo, Ping

来源：Chemical Physics, 2013, 415: 36-43.

DOI：10.1016/j.chemphys.2013.02.015

• Nitrides
• Ab initio calculations
• Elastic properties
• Thermodynamic properties

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, Gruneisen parameter on the temperature and pressure are obtained in the pressure range from 0 to 100 GPa and temperature range from 0 to 2000 K.

• 出版日期2013-3-29
• 单位宝鸡文理学院; 西北大学; 西安电子科技大学