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Title: Superhard Monoclinic Polymorph of Carbon

Abstract

We report a novel phase of carbon possessing a monoclinic C2/m structure (8 atoms/cell) identified using an ab initio evolutionary structural search. This polymorph, which we call M-carbon, is related to the (2x1) reconstruction of the (111) surface of diamond and can also be viewed as a distorted (through sliding and buckling of the sheets) form of graphite. It is stable over cold-compressed graphite above 13.4 GPa. The simulated x-ray diffraction pattern and near K-edge spectroscopy are in satisfactory agreement with the experimental data [W.L. Mao et al., Science 302, 425 (2003)] on overcompressed graphite. The hardness and bulk modulus of this new carbon polymorph are calculated to be 83.1 and 431.2 GPa, respectively, which are comparable to those of diamond.

Authors:
; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1005596
Resource Type:
Journal Article
Journal Name:
Phys. Rev. Lett.
Additional Journal Information:
Journal Volume: 102; Journal Issue: (17) ; 2009; Journal ID: ISSN 0031-9007
Country of Publication:
United States
Language:
ENGLISH
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BUCKLING; CARBON; DIAMONDS; GRAPHITE; HARDNESS; PRESSURE RANGE GIGA PA; SHEETS; SPECTROSCOPY; SURFACES; X-RAY DIFFRACTION

Citation Formats

Li, Quan, Ma, Yanming, Oganov, Artem R, Wang, Hongbo, Wang, Hui, Xu, Ying, Cui, Tian, Mao, Ho-Kwang, Zou, Guangtian, Jilin,, SBU,, and CIW,. Superhard Monoclinic Polymorph of Carbon. United States: N. p., 2009. Web. doi:10.1103/PhysRevLett.102.175506.
Li, Quan, Ma, Yanming, Oganov, Artem R, Wang, Hongbo, Wang, Hui, Xu, Ying, Cui, Tian, Mao, Ho-Kwang, Zou, Guangtian, Jilin,, SBU,, & CIW,. Superhard Monoclinic Polymorph of Carbon. United States. https://doi.org/10.1103/PhysRevLett.102.175506
Li, Quan, Ma, Yanming, Oganov, Artem R, Wang, Hongbo, Wang, Hui, Xu, Ying, Cui, Tian, Mao, Ho-Kwang, Zou, Guangtian, Jilin,, SBU,, and CIW,. 2009. "Superhard Monoclinic Polymorph of Carbon". United States. https://doi.org/10.1103/PhysRevLett.102.175506.
@article{osti_1005596,
title = {Superhard Monoclinic Polymorph of Carbon},
author = {Li, Quan and Ma, Yanming and Oganov, Artem R and Wang, Hongbo and Wang, Hui and Xu, Ying and Cui, Tian and Mao, Ho-Kwang and Zou, Guangtian and Jilin, and SBU, and CIW,},
abstractNote = {We report a novel phase of carbon possessing a monoclinic C2/m structure (8 atoms/cell) identified using an ab initio evolutionary structural search. This polymorph, which we call M-carbon, is related to the (2x1) reconstruction of the (111) surface of diamond and can also be viewed as a distorted (through sliding and buckling of the sheets) form of graphite. It is stable over cold-compressed graphite above 13.4 GPa. The simulated x-ray diffraction pattern and near K-edge spectroscopy are in satisfactory agreement with the experimental data [W.L. Mao et al., Science 302, 425 (2003)] on overcompressed graphite. The hardness and bulk modulus of this new carbon polymorph are calculated to be 83.1 and 431.2 GPa, respectively, which are comparable to those of diamond.},
doi = {10.1103/PhysRevLett.102.175506},
url = {https://www.osti.gov/biblio/1005596}, journal = {Phys. Rev. Lett.},
issn = {0031-9007},
number = (17) ; 2009,
volume = 102,
place = {United States},
year = {Fri May 08 00:00:00 EDT 2009},
month = {Fri May 08 00:00:00 EDT 2009}
}