A quantum-chemical study was performed to analyze the interaction of atoms of impurity and alloying elements with the surface of grains in steel. Atoms of elements in the first five periods of the periodic table (from hydrogen to xenon) were considered. A cluster model and a two-period slab model were used. Estimates of the compatibility of elements with iron at grain boundaries in steel were made, which agree with the known experimental data and fit the periodic low. The results of this study can be used for predicting the strength properties of polycrystalline materials into which various alloying elements are added.
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