Quantum-chemical investigation of the effect of grain-boundary segregation on wear resistance of steel

Quantum-chemical calculations of polyatomic clusters modeling the grain boundaries in the surface layer of steel are presented. Along with iron atoms, the clusters contain atoms of doping and impurity elements yielded to the boundary due to grain-boundary segregation. The effect of the chemical composition of segregants on the bond strength between the grains and, ultimately, on the wear resistance of steel is investigated. It is shown that the bond strength of segregated atoms with iron atoms in the surface layer of a metal is a substantial factor affecting the wear resistance.