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| Author | Fang, C.M.; van Huis, M.A.; Jansen, J.; Zandbergen, H.W. | ||||
| Title | Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations | Type | A1 Journal article | ||
Year  |
2011 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 84 | Issue | 9 | Pages | 094102-094102,10 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | 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. | ||||
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| Language | Wos | 000294772800003 | Publication Date | 2011-09-09 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2011 IF: 3.691 | |||
| Call Number | UA @ lucian @ c:irua:92327 | Serial | 2912 | ||
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