Abstract
The phase transition of graphite to a diamond-like LA3 phase is simulated by the methods of the density functional theory (DFT). The calculations are performed in the local density approximation (LDA) and the generalized gradient approximation (GGA). It is found that the structural transformation must occur at a pressure of 60 or 74 GPa according to calculations based on the DFT–LDA and DFT–GGA, respectively. The height of the potential barrier separating the structural state corresponding to the LA3 phase from the state corresponding to graphite exceeds 0.13 eV/atom. This indicates the possibility of stable existence of the diamond-like LA3 phase under standard conditions.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
E. Osawa, Kagaku (Kyoto) 25, 854 (1970).
D. A. Bochvar and E. G. Gal’pern, Sov. Phys. Dokl. 209, 239 (1973).
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, and R. E. Smalley, Nature 318, 162 (1985).
E. A. Belenkov and V. A. Greshnyakov, New Carbon Mater. 28, 273 (2013)
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 55, 1754 (2013).
Q. Li, Y. Ma, A. R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H. K. Mao, and G. Zou, Phys. Rev. Lett. 102, 175506 (2009).
K. Umemoto, R. M. Wentzcovitch, S. Saito, and T. Miyake, Phys. Rev. Lett. 104, 125504 (2010).
X.-F. Zhou, G.-R. Qian, X. Dong, L. Zhang, Y. Tian, and H.-T. Wang, Phys. Rev. B 82, 134126 (2010).
V. A. Greshnyakov and E. A. Belenkov, JETP 113, 86 (2011).
Z. Zhao, Bo Xu, X.-F. Zhou, L.-M. Wang, B. Wen, J. He, Z. Liu, H.-T. Wang, and Y. Tian, Phys. Rev. Lett. 107, 215502 (2011).
H. Niu, X.-Q. Chen, S. Wang, D. Li, W. L. Mao, and Y. Li, Phys. Rev. Lett. 108, 135501 (2012).
S. Botti, M. Amsler, J. A. Flores-Livas, P. Ceria, S. Goedecker, and M. A. L. Marques, Phys. Rev. B 88, 014102 (2013).
E. A. Belenkov and V. A. Greshnyakov, JETP 119, 101 (2014).
E. A. Belenkov and V. A. Greshnyakov, J. Struct. Chem. 55, 409 (2014).
E. A. Belenkov, M. M. Brzhezinskaya, and V. A. Greshnyakov, Diamond Relat. Mater. 50, 9 (2014).
Da Li, F. Tian, D. Duan, Z. Zhao, Y. Liu, B. Chu, X. Sha, Lu Wang, B. Liu, and T. Cui, RSC Adv. 4, 17 364 (2014).
C. He, L. Meng, C. Tang, and J. Zhong, arXiv:condmat1/412.2301v2.
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 57, 205 (2015).
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 57, 1253 (2015).
E. A. Belenkov and V. A. Greshnyakov, Phys. Solid State 57, 2331 (2015).
M. T. Yin and M. L. Cohen, Phys. Rev. B 26, 5668 (1982).
M. T. Yin, Phys. Rev. B 30, 1773 (1984).
S. Scandolo, M. Bernasconi, G. L. Chiarotti, P. Focher, and E. Tosatti, Phys. Rev. Lett. 74, 4015 (1995).
E. A. Belenkov and V. V. Mavrinskii, Kristallografiya 53, 83 (2008).
R. H. Baughman and D. S. Galvao, Chem. Phys. Lett. 211, 110 (1993).
P. A. Schultz, K. Leung, and E. B. Stechel, Phys. Rev. B 59, 733 (1999).
R. H. Baughman, A. Y. Liu, C. Cui, and P. J. Schields, Synth. Met. 86, 2371 (1997).
F. P. Bundy, W. A. Bassett, M. S. Weathers, R. J. Hemley, H. K. Mao, and A. F. Goncharov, Carbon 34, 141 (1996).
W. L. Mao, Ho-K. Mao, P. J. Eng, T. P. Trainor, M. Newville, C.-C. Kao, D. L. Heinz, J. Shu, Y. Meng, and R. J. Hemley, Science 302, 425 (2003).
H.-M. Hutmacher, H.-G. Fritz, and H. Musso, Angew. Chem., Int. Ed. Engl. 14, 180 (1975).
V. T. Hoffmann and H. Musso, Angew. Chem., Int. Ed. Engl. 26, 1006 (1987).
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, et al., J. Phys.: Condens. Matter 21, 395502 (2009).
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
H. O. Pierson, Handbook of Carbon, Graphite, Diamond, and Fullerenes: Properties, Processing and Applications (Noyes, Park Ridge, 1993).
Z. Wang, Y. Zhao, K. Tait, X. Liao, D. Schiferl, C. Zha, R. T. Downs, J. Qian, Y. Zhu, and T. Shen, Proc. Natl. Acad. Sci. U. S. A. 101, 13699 (2004).
E. A. Belenkov, Inorg. Mater. 37, 928 (2001).
J. I. Paredes, A. Martinez-Alonso, and J. M. D. Tascon, Carbon 39, 476 (2001).
A. S. Fialkov, Carbon, Interlayer Compounds and Composites on Its Basis (Aspekt-Press, Moscow, 1997).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.A. Greshnyakov, E.A. Belenkov, 2016, published in Zhurnal Tekhnicheskoi Fiziki, 2016, Vol. 86, No. 10, pp. 20–24.
Rights and permissions
About this article
Cite this article
Greshnyakov, V.A., Belenkov, E.A. Simulation of the phase transition of graphite to the diamond-like LA3 phase. Tech. Phys. 61, 1462–1466 (2016). https://doi.org/10.1134/S1063784216100133
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063784216100133