Compatibility of chemical elements on grain boundaries in steel and its influence on wear resistance of steel

Abstract

A quantum-chemical analysis of the interaction of atoms of alloying and impurity elements with grain surfaces in steel has been performed. The cluster model and the two-periodic slab model have been used. The compatibility of various elements with iron on grain boundaries in steel has been estimated. The results are in agreement with the known experimental data and correspond to Mendeleev’s law. The obtained dependences can be used for predicting strength characteristics of polycrystalline materials with various alloying additives.