Structural and electronic properties of chromium carbides and Fe-substituted chromium carbides

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Chromium carbides are coated over base metal (Fe) to increase wear and corrosion resistance. The electronic structure and bonding properties for chromium carbide bulk phases (Cr3C2, Cr7C3 and Cr23C6) and Fe-substituted chromium carbides is investigated using Density Functional Theory (DFT). The bonding in these carbides has been interpreted in the form of partial density of states, electron density distribution and Mulliken population method. Cr3C2 exhibits the strongest covalent character while Cr7C3 displays the highest metallicity. Cr3C2 showed the highest stability among the chromium carbide phases. In the Fe-substituted chromium carbides (Cr2FeC2), the site preference of Fe in Cr3C2 system has been reported. In Fe-substituted chromium carbides also show both of metallic and covalent character and Cr2Fe3C2 is found to be the most stable Fe-substituted chromium carbide system.

    Original languageEnglish
    Article number056508
    Pages (from-to)1-13
    Number of pages13
    JournalMaterials Research Express
    Volume7
    Issue number5
    DOIs
    Publication statusPublished - May 2020

    Fingerprint

    Dive into the research topics of 'Structural and electronic properties of chromium carbides and Fe-substituted chromium carbides'. Together they form a unique fingerprint.

    Cite this