Atomic-scale friction, thermal transport, and dislocation evolution in Fe–C alloy cutting with micro-textured CBN tools: A molecular dynamics study

Molecular dynamics simulations were conducted to investigate interfacial friction and plastic deformation during nanometric cutting of Fe–C alloys with micro-textured cubic boron nitride tools. A three-dimensional cutting model was established, including a conventional chamfered tool, a micro-textured tool, and micro-textured tools filled with graphene, carbon nanotubes, and molybdenum disulfide. The introduction of micro-textures alters the tool–chip contact configuration and reduces interfacial shear resistance, leading to a 22.3% decrease in steady-state tangential force and a reduction in friction coefficient from 2.19 to 1.59. Solid lubricant filling further regulates interfacial sliding and energy dissipation, with graphene showing the most significant effect. Dislocation analysis indicates that the plastic deformation of body-centered cubic Fe is dominated by 1/2〈111〉 dislocations. The presence of micro-textures and graphene suppresses the dislocation activity in the primary shear zone, thereby modifying the local plastic flow and interfacial friction behavior.