Abstract
Abstract First-principles molecular orbital calculations for Fe3C (cementite) containing solute atoms have been made by the use of the discrete-variational(DV)-Xα method. Metal-metal (M-M) bonds around solute atoms show strong dependence on the atomic number of solute atoms, but metal-C (M-C) bonds are nearly constant irrespective of the solute atoms. Overlap population diagrams show that the Fermi level in pure Fe3C lies in the antibonding band of the M-M bonding. The solute atoms induce the antibonding band to shift; thus the M-M bonds around the solute atoms are changed. The change in the magnitude of the M-M bonds with solute atoms is in good agreement with the variation in Vickers hardness of the Fe3C solid solutions. Since the M–M bond is dominant between (001) planes in Fe3C, it is natural that the M–M bond strength shows strong effects on the hardness which is mainly determined by the (001) slip. The present result is contrary to the previous views; it had been believed that the M–C bond strength ...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
