Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations

Article

关键词: INITIO MOLECULAR-DYNAMICS;    MAGNETIC-PROPERTIES;    PORE FORMATION;    IRON;    STABILITY;    TRANSITION;    MICROSTRUCTURE;    ZETA-FE2N;    NITRIDES;    GROWTH;   

DOI  :  10.1103/PhysRevB.84.094102

来源: SCIE

【 摘 要 】

Although Fe2C and Fe2N are technologically important materials, the exact nature of the chemical bonding of C and N atoms and the related impact on the electronic properties are at present unclear. Here, results of first-principles electronic structure calculations for Fe2X (X = C, N) phases are presented. The electronic structure calculations show that the roles of N and C in iron nitrides and carbides are comparable, and that the X-X interactions have significant impact on electronic properties. Accurate analysis of the spatially resolved differences in electron densities reveals a subtle distinction between the chemical bonding and charge transfer of N and C ions.

【 授权许可】

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