Abstract
The numerical model of the high-angle boundary is used for quantum-chemical calculations of the binding energy of atoms of impurity and alloying elements at the grain boundaries in iron. Elements of the fourth period, from potassium to krypton, are considered as impurity. It is shown that the bond strength between grains is primarily determined by the type of atoms located at the boundaries. To a lesser extent, the bond strength depends on the details of the arrangement of atoms.
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This work was performed within the framework of the state assignment of the South Scientific Center of RAS, number of state registration is AAAA-A16-116012610052-3.
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Migal, Y.F. (2020). Strength of Interatomic Bonds at High-Angle Grain Boundaries in Iron. In: Parinov, I., Chang, SH., Long, B. (eds) Advanced Materials. Springer Proceedings in Materials, vol 6. Springer, Cham. https://doi.org/10.1007/978-3-030-45120-2_19
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DOI: https://doi.org/10.1007/978-3-030-45120-2_19
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