MECHANICAL PROPERTIES OF TI₃AL REINFORCED WITH C₆₀ FULLERENE UNDER UNI-AXIAL TENSILE DEFORMATION: MOLECULAR DYNAMICS SIMULATION

10.25712/ASTU.1811-1416.2026.01.010

Abstract

This study presents a simulation of a Ti₃Al metal-matrix composite reinforced with fullerenes. The simulation was performed using molecular dynamics methods, followed by calculations on the SPbPU supercomputer. Molecular dynamics techniques were employed to model the material’s behavior at the atomic level, accounting for interparticle interactions. A hybrid potential was used for a more accurate description of these interactions. A comparison was made between the mechanical properties of the "pure" material and the fullerene-reinforced composite, with additional comparisons involving reinforced materials containing varying numbers of vacancies. Evaluated characteristics included yield strength, ultimate tensile strength, strain, and fracture load. Deformation was applied along the crystal direction corresponding to the [100] Miller index. For reinforcement, a C₆₀ fullerene was placed at the center of the simulation cell. The results demonstrated a reduction in mechanical properties in both the reinforced material and the material with increased vacancy concentration. The decrease in ultimate tensile strength in both cases was attributed to several factors. Primarily, the fullerene exhibited favorable behavior under compressive strain but had a detrimental effect under tensile strain due to its dimensional constraints. Vacancies facilitated dislocation formation, leading to accelerated failure of the metallic matrix. The experimental conditions, particularly the periodic boundary constraints imposed on the model, also played a significant role. The findings indicate that both defect structures and reinforcing elements critically influence the mechanical properties of the material