Mechanical properties, nano-tribological behavior and deformation mechanism of FeCrNi MEA with the addition of Co/Cu: Molecular dynamics simulation

Abstract

During manufacturing processes, alloys face increasingly demanding requirements for their mechanical and tribological properties, underscoring the importance of revealing their deformation mechanisms. This study employed molecular dynamics simulation to construct models of FeCrNi (C1), FeCoCrNi (C2), FeCrNiCu (C3), and FeCoCrNiCu (C4), investigating the tribological properties of C1 alloy under various conditions and the mechanical properties across a wide temperature range (223–1073 K). The results indicate that the elastic modulus of the alloys follows the order C2 > C4 > C3 > C1 across the temperature range of 223 K to 1073 K. The elastic modulus increases with rising temperatures and decreases before rising once again as temperatures decrease. The phase transitions become more pronounced below 300 K. The addition of Co elements to the FeCrNi alloy contributes to fine-grain strengthening, uniform distribution of internal stress and strain, reduction in local stress concentration, and improvement of the alloy ductility and tensile strength. Compared to sliding friction, rolling friction reduces the number of worn atoms; however, the tensile and shear effects cause an increase in the stress gradient, leading to more severe subsurface damage and shear deformation. Temperature significantly affects the tribological properties of the alloys: phase transitions at high temperatures promote dislocation slip and plastic deformation, while at low temperatures, higher hardness and strength are observed. The roughness of stacking faults is greatly influenced by temperature, with an increase at the low-temperature range (223–273 K), a decrease in the mid-temperature range (273–673 K), and a smoother surface at the high-temperature range (673–1073 K). The research aims to provide a deeper understanding of the excellent mechanical and tribological properties of FeCrNi alloy at the micro/nano scales, thereby advancing their application and development in manufacturing processes.