Calculations of the structure and properties of autointercalated graphyne layers

Modeling of a new class of carbon compounds consisting of graphyne layers with interpenetrating crystal lattices has been performed. The possibility of forming one-dimensional autointercalated nanostructures based on hexagonal α-, β1-, and γ1‑graphyne layers has been studied within the framework of molecular mechanical calculations. It has been established that the most stable autointercalated nanostructures can be formed only from layers of α-graphyne-1, since their specific difference energy relative to the energy of individual layers is −0.23 kcal ∙ mol / atom. For other nanostructures, the corresponding energy exceeds 0.22 kcal ∙ mol / atom. The possibility of forming three-dimensional phases based on α-graphyne-1 has been also studied. Calculations by the density functional theory method have shown that the densest of these phases has orthorhombic primitive cell containing 32 atoms. In this phase, the graphyne layers wave-like curved and the density can be varied from 1.243 to 1.497 g / cm3. The new phase should be stable at room temperature. Besides, it should be noted that 3D-autointercalated α-graphyne-1 must be a conductor, which can be identified from the calculated X-ray powder diffraction pattern.

Improving the accuracy of finite element modeling of superplastic forming processes

O.P. Tulupova, C. Gumerova, V.R. Ganieva, A.A. Kruglov, F.U. Enikeev

Model of the hysteresis loop of soft-magnetic amorphous alloys with the usage of a modified linear fractional function

V.Y. Vvedenskiy, E.N. Tokmakova

The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

S.A. Sozykin, V.П. Beskachko

1. Ministry of Science and Higher Education of the Russian Federation within the framework of the State Assignment - 075-01493-23-00