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Open AccessArticle

A Reinvestigation of a Superhard Tetragonal sp3 Carbon Allotrope

Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming 650051, China
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Materials 2016, 9(6), 484;
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)
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
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MDPI and ACS Style

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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