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Structure and Stability of Intermediate (Fe, Cr)7C3 Carbides

The paper presents a systematic approach to calculate the structure and stability of intermediate (Cr, Fe)7C3 carbides in hexagonal and orthorhombic phases within the framework of density functional theory. It was shown, that the formation energy of the system changes non-monotonically with chromium concentration; the fact is consistent with thermodynamics. It was found, that some intermetallic carbides in the system are more stable than binary counterparts.