Abstract
Interaction between atoms of impurity and alloying elements of the sixth period and grain surfaces in iron was investigated by quantum chemical methods based on the DFT approach. We used a two-periodic slab model within which a boundary between grains is simulated by a system consisting of a few monoatomic layers of iron and a single layer of impurity (or alloying) atoms in the middle of them. Grain surfaces corresponding to the Miller indices (100) and (110) were considered. We calculated the energy required for disintegration (decohesion) of the system into two parts. It is shown that dependence of disintegration energy of the system on atomic number of impurity and alloying atoms is of the same type for the models with different Miller indices. The compatibility of impurity elements with iron at grain boundaries in steel was estimated. It is consistent with known experimental and theoretical data and conforming to Mendeleev periodic law. The dependences discovered can be applied for predicting wear resistance and strength properties of steel containing impurity and alloying elements of the sixth period.
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Acknowledgements
This work was supported by the Russian Scientific Foundation (RSCF) (grant No. 16-19-10467 provided to the Rostov State Transport University).
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Migal, Y.F., Kolesnikov, V.I. (2017). Interaction of Elements of the Sixth Period with Grain Surfaces in Steel. In: Parinov, I., Chang, SH., Jani, M. (eds) Advanced Materials. Springer Proceedings in Physics, vol 193. Springer, Cham. https://doi.org/10.1007/978-3-319-56062-5_6
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DOI: https://doi.org/10.1007/978-3-319-56062-5_6
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