Journal of Radio Electronics. eISSN 1684-1719. 2026. №4

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DOI: https://doi.org/10.30898/1684-1719.2026.4.12

A FIRST-PRINCIPLES STUDY OF THERMAL STABILITY

OF CARBON DIAMOND-LIKE COMPOUNDS

V.A. Greshnyakov, V.V. Pavlik

Chelyabinsk State University,

454001, Chelyabinsk, Bratiev Kashirinykh st., 129

The paper was received April 8, 2026.

Abstract. This article presents a first-principles study of the thermal stability of eight hypothetical diamond-like carbon compounds, which are semiconductors with crystallographically equivalent positions of all atoms. Simulated annealing of the structures of these compounds was performed using molecular dynamics simulations using density functional theory in the generalized gradient approximation. It was found that phases of the TA1, TA3, CA1, CA2, TB, and SA4 structural types should be stable at 300 K, therefore materials based on them can be used in the development of electronic devices. The structure of the high-density hexagonal diamond-like phase SA2 (hP3) is destroyed with subsequent amorphization at least at 200 K. It was also found that the hypothetical rhombohedral diamond-like semiconductor LA9 (rh6) with a minimum band gap is unstable at 300 K. Annealing the structure of this phase leads to the rupture of the weakest interatomic bonds with its subsequent transformation into one of two new structurally ordered phases, the crystal lattices of which have Cmmm and R3m symmetry. The orthorhombic phase Cmmm is a hybrid and consists of 3- and 4-coordinated carbon atoms in a 1:2 ratio, while the rhombohedral R3m phase consists only of 3-coordinated atoms. The R3m and Cmmm phases should be conductors with an intermediate density from 2.5 to 3.1 g/cm³ and maximum pore sizes not exceeding 4.15 Å. Analysis of powder X-ray diffraction patterns showed that the set of diffraction maxima of the two new phases differs significantly from those for hexagonal graphite and the LA9 phase, which can be used to identify the Cmmm and R3m phases in carbon materials, as well as in studying the configurational transition of LA9 into new crystalline phases.

Key words: polymorphic varieties of diamond, crystal structure, molecular dynamics calculations.

Financing: The study was carried out with the financial support of the Ministry of Science and Higher Education of the Chelyabinsk Region (grant GZ No. 075-00186-25-00).

Corresponding author: Greshnyakov Vladimir Andreevich, greshnyakov@csu.ru

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For citation:

Greshnyakov V.A., Pavlik V.V. A first-principles study of thermal stability of carbon diamond-like compounds // Journal of Radio Electronics. – 2026. – №. 4. https://doi.org/10.30898/1684-1719.2026.4.12 (In Russian)