The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 34–38, February, 2018.
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Ridnyi, Y.M., Mirzoev, A.A. & Mirzaev, D.A. Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys. Russ Phys J 61, 242–247 (2018). https://doi.org/10.1007/s11182-018-1392-8
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DOI: https://doi.org/10.1007/s11182-018-1392-8