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Materials 2016, 9(6), 484; doi:10.3390/ma9060484

A Reinvestigation of a Superhard Tetragonal sp3 Carbon Allotrope

Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming 650051, China
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Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 5 May 2016 / Revised: 8 June 2016 / Accepted: 13 June 2016 / Published: 17 June 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
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Abstract

I 4 ¯ –carbon was first proposed by Zhang et al., this paper will report regarding this phase of carbon. The present paper reports the structural and elastic properties of the three-dimensional carbon allotrope I 4 ¯ –carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted I 4 ¯ –carbon is thermodynamically, mechanically, and dynamically stable. The calculated mechanical properties indicate that I 4 ¯ –carbon has a larger bulk modulus (393 GPa), shear modulus (421 GPa), Young’s modulus (931 GPa), and hardness (55.5 GPa), all of which are all slightly larger than those of c-BN. The present results indicate that I 4 ¯ –carbon is a superhard material and an indirect-band-gap semiconductor. Moreover, I 4 ¯ –carbon shows a smaller elastic anisotropy in its linear bulk modulus, shear anisotropic factors, universal anisotropic index, and Young’s modulus. View Full-Text
Keywords: elastic properties; anisotropic properties; electronic structure; carbon allotrope elastic properties; anisotropic properties; electronic structure; carbon allotrope
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Xing, M.; Li, B.; Yu, Z.; Chen, Q. A Reinvestigation of a Superhard Tetragonal sp3 Carbon Allotrope. Materials 2016, 9, 484.

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