Chinese Physics B, Volume. 29, Issue 10, (2020)

tP40 carbon: A novel superhard carbon allotrope

Heng Liu1, Qing-Yang Fan1、†, Fang Yang1, Xin-Hai Yu2, Wei Zhang3, and Si-Ning Yun4
Author Affiliations
  • 1College of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 70055, China
  • 2Department of Mechanical and Electrical Engineering, Hetao College, Bayannur Inner Mongolia 015000, China
  • 3School of Microelectronics, Xidian University, Xi’an 710071, China
  • 4Functional Materials Laboratory, School of Materials Science and Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China
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    In this work, a novel carbon allotrope tP40 carbon with space group P4/mmm is proposed. The structural stability, mechanical properties, elastic anisotropy, and electronic properties of tP40 carbon are investigated systematically by using density functional theory (DFT). The calculated elastic constants and phonon dispersion spectra indicate that the tP40 phase is a metastable carbon phase with mechanical stability and dynamic stability. The B/G ratio indicates that tP40 carbon is brittle from 0 GPa to 60 GPa, while tP40 carbon is ductile from 70 GPa to 100 GPa. Additionally, the anisotropic factors and the directional dependence of the Poisson’s ratio, shear modulus, and Young’s modulus of tP40 carbon at different pressures are estimated and plotted, suggesting that the tP40 carbon is elastically anisotropic. The calculated hardness values of tP40 carbon are 44.0 GPa and 40.2 GPa obtained by using Lyakhov–Oganov’s model and Chen’s model, respectively, which means that the tP40 carbon can be considered as a superhard material. The electronic band gap within Heyd–Scuseria–Ernzerhof hybrid functional (HSE06) is 4.130 eV, and it is found that the tP40 carbon is an indirect and wider band gap semiconductor material.

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    Heng Liu, Qing-Yang Fan, Fang Yang, Xin-Hai Yu, Wei Zhang, Si-Ning Yun. tP40 carbon: A novel superhard carbon allotrope[J]. Chinese Physics B, 2020, 29(10):

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    Paper Information

    Received: Mar. 9, 2020

    Accepted: --

    Published Online: Apr. 21, 2021

    The Author Email: Fan Qing-Yang (yunsining@xauat.edu.cn)

    DOI:10.1088/1674-1056/ab9c01

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