Reference : On the structure of a new superhard hexagonal carbon phase

	Document type :	Scientific congresses, symposiums and conference proceedings : Paper published in a journal
	Discipline(s) :	Engineering, computing & technology : Multidisciplinary, general & others
	Focus Areas :	Computational Sciences
	To cite this reference:	http://hdl.handle.net/10993/34906

Title :	On the structure of a new superhard hexagonal carbon phase
Language :	English
Author, co-author :	Zhang, Bin [Department of Civil Engineering, University of Glasgow, Oakfield Avenue, Glasgow G12 8LT, United Kingdom, MOE Key Lab. of Structure Mechanics and Control for Aircraft, Institute of Structures and Strength, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China]
	Liang, Yongcheng [Coll. Engn. Sci. and Technol., Shanghai Ocean University, Shanghai 201306, China]
	Guo, Zaoyang [Department of Civil Engineering, University of Glasgow, Oakfield Avenue, Glasgow G12 8LT, United Kingdom]
	Bordas, Stéphane [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit >]
Publication date :	2010
Journal title :	AIP Conference Proceedings
Volume :	1233
Issue/season :	PART 1
Pages :	489-493
Peer reviewed :	Yes
Audience :	International
ISSN :	0094243X
Event name :	2nd International Symposium on Computational Mechanics, ISCM II, and the 12th International Conference on the Enhancement and Promotion of Computational Methods in Engineering and Science, EPMESC XII
Event date :	30 November 2009 through 3 December 2009
Event place (city) :	Hong Kong, Macau
Keywords :	[en] First-principles ; Hexagonal carbon phase ; Superhard
Abstract :	[en] Molecular dynamics simulations show that graphite will transform into a superhard phase under cold compression. Recent experiments show that there is a sp 3-rich hexagonal carbon polymorph (a 0=2.496 Å, c 0=4.123Å) with a bulk modulus of 447 GPa and average density about 3.6g/cm 3, restricted to the space group of P-62c (No. 190), but the detailed atomic structure was not obtained [Wang et al., P. Natl. Acad. Sci. 101(38), 13699]. Here we set carbon atoms occupying P-62c 4f Wyckoff positions of P-62c, and calculate the total energy of the different structures changing the internal parameter z by first-principles calculations using geometry optimisation algorithm in CASTEP code, which shows that the stable structures in energy (at local minimum points) are hexagonal carbon (z=1/4) and hexagonal diamond (z=1/16). The calculated mechanical properties and lattice parameters of the structure P-62c 4f (z=1/4) are in good agreement with those of the new hexagonal carbon proposed by Wang et al., which indicates that the atomic structure is a possible candidate. © 2010 American Institute of Physics.
Funders :	Newton International Fellowship of the UK Royal Academy of Engineering (NF080039) ; NSF of China (10602023)
Target :	Researchers ; Professionals ; Students ; General public ; Others
Permalink :	http://hdl.handle.net/10993/34906
DOI :	10.1063/1.3452220

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