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A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope
[Formula: see text] –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 [Formula: see text] –carbon using first-principles density functional theor...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5456796/ https://www.ncbi.nlm.nih.gov/pubmed/28773608 http://dx.doi.org/10.3390/ma9060484 |
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author | Xing, Mengjiang Li, Binhua Yu, Zhengtao Chen, Qi |
author_facet | Xing, Mengjiang Li, Binhua Yu, Zhengtao Chen, Qi |
author_sort | Xing, Mengjiang |
collection | PubMed |
description | [Formula: see text] –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 [Formula: see text] –carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted [Formula: see text] –carbon is thermodynamically, mechanically, and dynamically stable. The calculated mechanical properties indicate that [Formula: see text] –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 [Formula: see text] –carbon is a superhard material and an indirect-band-gap semiconductor. Moreover, [Formula: see text] –carbon shows a smaller elastic anisotropy in its linear bulk modulus, shear anisotropic factors, universal anisotropic index, and Young’s modulus. |
format | Online Article Text |
id | pubmed-5456796 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-54567962017-07-28 A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope Xing, Mengjiang Li, Binhua Yu, Zhengtao Chen, Qi Materials (Basel) Article [Formula: see text] –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 [Formula: see text] –carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted [Formula: see text] –carbon is thermodynamically, mechanically, and dynamically stable. The calculated mechanical properties indicate that [Formula: see text] –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 [Formula: see text] –carbon is a superhard material and an indirect-band-gap semiconductor. Moreover, [Formula: see text] –carbon shows a smaller elastic anisotropy in its linear bulk modulus, shear anisotropic factors, universal anisotropic index, and Young’s modulus. MDPI 2016-06-17 /pmc/articles/PMC5456796/ /pubmed/28773608 http://dx.doi.org/10.3390/ma9060484 Text en © 2016 by the authors; Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Xing, Mengjiang Li, Binhua Yu, Zhengtao Chen, Qi A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title | A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title_full | A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title_fullStr | A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title_full_unstemmed | A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title_short | A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope |
title_sort | reinvestigation of a superhard tetragonal sp(3) carbon allotrope |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5456796/ https://www.ncbi.nlm.nih.gov/pubmed/28773608 http://dx.doi.org/10.3390/ma9060484 |
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