Role of carbon and nitrogen in Fe(2)C and Fe(2)N from first-principles calculations

Journal article (2011)

Authors

C. Fang QN/High Resolution Electron Microscopy

M.A. van Huis QN/High Resolution Electron Microscopy

J. Jansen QN/High Resolution Electron Microscopy

H.W. Zandbergen QN/High Resolution Electron Microscopy

Research Group

QN/High Resolution Electron Microscopy

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Published Date

2011

Language

English

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Research Group

QN/High Resolution Electron Microscopy

Abstract

Although Fe(2)C and Fe(2)N 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(2)X (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.