Atomic-scale investigation of Ti element regulating the mechanical and tribological performance of FeCrNi MEA

Abstract

Molecular dynamics simulation was conducted to investigate the deformation mechanisms and enhance the mechanical and tribological properties of FeCrNiTi_x MEAs (x = 0.1–0.3). The results show that titanium element contributes to forming dispersed phases, effectively improving the alloy strength and stiffness. At lower titanium concentrations, smaller dispersed phases can cause localized stress concentrations, raising fracture risk during tensile loading. Increasing titanium content promotes a fine-grained microstructure, suppressing dislocation slip and enhancing interface stability. Additionally, titanium incorporation reduces the stacking fault energy, facilitating dislocation network formation and increasing stacking fault roughness. When polycrystalline grain boundaries are damaged, regeneration and migration occur. In contrast, despite the high toughness of twin boundaries, bending or migration does not take place when damage occurs. This research explores the mechanical and tribological properties of FeCrNi alloy, to promote the application and development of these alloys in manufacturing processes.