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tP40 carbon: A novel superhard carbon allotrope |
Heng Liu(刘恒)1, Qing-Yang Fan(樊庆扬)1,†, Fang Yang(杨放)1, Xin-Hai Yu(于新海)2, Wei Zhang(张伟)3, and Si-Ning Yun(云斯宁)4,‡ |
1 College of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China 2 Department of Mechanical and Electrical Engineering, Hetao College, Bayannur Inner Mongolia 015000, China 3 School of Microelectronics, Xidian University, Xi’an 710071, China 4 Functional Materials Laboratory, School of Materials Science and Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China |
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Abstract 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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Received: 09 March 2020
Revised: 25 May 2020
Accepted manuscript online: 12 June 2020
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PACS:
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.50.-f
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(Structure of bulk crystals)
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71.20.Nr
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(Semiconductor compounds)
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71.55.Cn
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(Elemental semiconductors)
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Corresponding Authors:
†Corresponding author. E-mail: qyfan_xidian@163.com; fanqy@xauat.edu.cn ‡Corresponding author. E-mail: alexsyun1974@aliyun.com; yunsining@xauat.edu.cn
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About author: †Corresponding author. E-mail: qyfan_xidian@163.com ‡Corresponding author. E-mail: fanqy@xauat.edu.cn §Corresponding author. E-mail: alexsyun1974@aliyun.com * Project supported by the National Natural Science Foundationof China (Grant Nos. 61804120 and 61901162), the China Postdoctoral Science Foundation (Grant Nos. 2019TQ0243 and 2019M663646), the Young Talent Fund of University Association for Science and Technology in Shaanxi Province, China (Grant No. 20190110), the National Key Research and Development Program of China (Grant No. 2018YFB1502902), and the Key Program for International Science and Technolog Cooperation Projects of Shaanxi Province, China (Grant No. 2019KWZ-03). |
Cite this article:
Heng Liu(刘恒), Qing-Yang Fan(樊庆扬)†, Fang Yang(杨放), Xin-Hai Yu(于新海), Wei Zhang(张伟), and Si-Ning Yun(云斯宁)‡ tP40 carbon: A novel superhard carbon allotrope 2020 Chin. Phys. B 29 106102
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