Structural, Elastic, Thermodynamic and Anisotropic Properties of T14-Carbon under Pressure

Ming-Fei Weia, Qi-Dong Zhangb aCollege of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, PR China bSchool of Microelectronics, Xidian University, Xi'an 710071, PR China

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As a three-dimensional (3D) metallic carbon, T14-carbon consisting of interlocking fused hexagons is predicted by first-principles calculations. In this work, an investigation of the structural, elastic, thermodynamic and anisotropic properties of T14-carbon under the pressures of up to 50 GPa is conducted using density functional theory. When the applied pressure increases from 0 GPa to 50 GPa, the elastic constants, bulk modulus, Young's modulus and Poisson's ratio increase while the shear modulus decreases. T14-carbon has dynamic stability and ductility and its thermal conductivity changes slowly with pressure. The anisotropic studies of the bulk modulus, shear modulus, Young's modulus and other parameters show that T14-carbon exhibits mechanical anisotropy, with maximum and minimum elastic anisotropy in the (100) and (111) planes according to Young's modulus.

DOI:10.12693/APhysPolA.138.518 topics: T14-carbon, first-principles calculations, elastic properties, anisotropic properties