Molecular modeling of Ti-6Al-4V alloy shot peening: the effects of diameter and velocity of shot particles and force field on mechanical properties and residual stress

Shot peening is a surface treatment process that is used for the improvement of the mechanical properties of metallic alloys. The effects of sphere particle diameter and impact velocity on residual stress and mechanical properties of Ti-6Al-4V as titanium alloy are investigated in this study using molecular dynamics simulation. In this research, titanium atoms are simulated as a surface layer and the carbon steel atomic structure is modeled as the impacting particle in the shot peening process. Two types of molecular potential functions including embedded atom method (EAM) and Lennard-Jones (LJ) are used for molecular modeling of colliding atoms and the effect of these force fields on residual stress, hardness, surface roughness is investigated. Moreover, the effects of impacting particle velocity and diameter on these parameters are studied. The results show the amount of residual stress in the titanium surface layer increased by increasing the particle diameter and velocity of particles. The diameter and velocity of particles in the shot peening process has a significant effect on the mechanical behavior of the simulated titanium surface layer. The value of maximum compressive residual stress is −413 MPa which occurs in depth of 10 Å from the surface layer for 1 Å fs−1 velocity and 10 Å diameter of shot particle. Furthermore, the results show that the Vickers hardness of the titanium is increased by increasing the size and velocity of the carbon steel particle in both EAM and LJ potential functions.