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Role of carbon and nitrogen in Fe_2C and Fe_2N from first-principles calculations

机译:从第一性原理计算中碳和氮在Fe_2C和Fe_2N中的作用

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摘要

Although Fe_2C and Fe_2N 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 Fe_2X (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.
机译:尽管Fe_2C和Fe_2N是技术上重要的材料,但目前尚不清楚C和N原子化学键的确切性质以及对电子性能的相关影响。在这里,介绍了Fe_2X(X = C,N)相的第一性原理电子结构计算结果。电子结构计算表明,N和C在氮化铁和碳化铁中的作用是可比的,并且X-X相互作用对电子性能具有重大影响。对电子密度的空间分辨差异的准确分析揭示了N和C离子的化学键与电荷转移之间的细微区别。

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  • 来源
    《Physical review》 |2011年第9期|p.094102.1-094102.10|共10页
  • 作者单位

    Materials Innovation Institute (M2i), 2628 CJ Delft, The Netherlands Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands;

    Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands Electron Microscopy for Materials Science, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium;

    Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands;

    Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    alloys; transition metals and alloys; fe and its alloys; theory of electronic structure, electronic transitions, andrnchemical binding;

    机译:合金;过渡金属和合金;Fe及其合金;电子结构理论;电子跃迁和化学结合;

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