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】
Free