V.A. Polukhin, E.D. Kurbanova
Basing on the results of MD simulation the investigation of thermic evolution and stability of layered nanomaterials synthesized with consequent depo- sition of 2D Si, C, B crystal strengthened Ag, Al, Sn, Pb, Hg nanofilms as the units of hetero-layered composites-superconductors or electrodes have been considered. The processes of their thermoactivate disordering up to the metal nanofilm melting with specific non-autonomic pseudo fluid phases have been studied in details. The temperature dependence of atomic dynamics in coordination with perforated defects of 2D C and Si crystal planes with H, F passivated edge covalent bonds has also been observed. It was revealed that the characteristics of interface interactions of 2D- C and Si clusters with Ag atoms of nanofilms determined not only the scales of silicene inherent corrugation (edge or ribbed) defects, but the generation disordering by thermoactivated diffusion including the temperature dependence specificities of Ag atom diffusion motions in Ag/C and Ag/Si interface contacts. The curves of corresponding component of interlayer diffusion of Ag interfaces illustrated the substantial difference of temperature dependence with the monotonic diffusion kinetics in Pb, Hg fluid nanofilms characterized not only by the interatomic distances and nanofilm sizes decreasing, but the drop formation with normal density profile increase. Moreover, the processes of Pb and Hg atomic contraction with hemisphere drop forming lead to decreasing the angle wetting and the graphene interface contacts causing the appearance in graphene planes of corrugation (undulation) defects.
MD simulation, interface, graphene, silicene, diffusion, thermostability, melting