Borysiuk V. Mechanical proiperties and phase transitions in Tin+1Cn MXenes and metallic nanomaterials under influence of external strain and temperature

The thesis is devoted to the determination and description of structural changes and phase transitions in two-dimensional systems and metallic nanomaterials under different types of external influence, and connections of such transformations with the physical properties of the studied systems. The main result of the work is the proposed concept for nanomaterials research, which is based on the methods of classical molecular dynamics simulations and theoretical physics, that was used to calculate effective mechanical parameters and describe the behavior of two-dimensional titanium carbides and other low-dimensional systems under external influence. To study the mechanical properties of two-dimensional titanium carbides Tin+1Cn, a theoretical model based on a combination of interatomic potentials for classical molecular dynamics simulations was proposed. Within the developed technique, the behavior of Tin+1Cn mxenes under external tensile and bending strain was investigated, the failure dynamics of the studied samples was described, and effective mechanical parameters were calculated. The possibility of mechanical exfoliation of Ti2AlC nanolaminate with the formation of a two-dimensional Ti2C fragment was investigated. The temperature stability of Tin+1Cn mxenes was studied and the temperature ranges in which the studied samples retain their two-dimensional structure are determined. The mechanical and thermodynamic properties of metal nanoparticles with core@shell structure have been studied. The interaction of metal nanoparticles with the surface of two-dimensional Ti2C surface is also described.