Simulation of the phase transition of graphite to the diamond-like LA3 phase
- Authors: Greshnyakov V.A.1, Belenkov E.A.1
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Affiliations:
- Chelyabinsk State University
- Issue: Vol 61, No 10 (2016)
- Pages: 1462-1466
- Section: Theoretical and Mathematical Physics
- URL: https://journals.rcsi.science/1063-7842/article/view/198166
- DOI: https://doi.org/10.1134/S1063784216100133
- ID: 198166
Cite item
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.
About the authors
V. A. Greshnyakov
Chelyabinsk State University
Email: belenkov@csu.ru
Russian Federation, ul. Brat’ev Kashirinykh 129, Chelyabinsk, 454001
E. A. Belenkov
Chelyabinsk State University
Author for correspondence.
Email: belenkov@csu.ru
Russian Federation, ul. Brat’ev Kashirinykh 129, Chelyabinsk, 454001