Reference : On the structure of a new superhard hexagonal carbon phase
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On the structure of a new superhard hexagonal carbon phase
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 mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit >]
AIP Conference Proceedings
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
30 November 2009 through 3 December 2009
Hong Kong, Macau
[en] First-principles ; Hexagonal carbon phase ; Superhard
[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.
Newton International Fellowship of the UK Royal Academy of Engineering (NF080039) ; NSF of China (10602023)
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