Abstract
First principles molecular dynamics was used to investigate the atomic, electronic and magnetic properties of Fe80P11C9 amorphous alloy. Spin effect was found to influence the local structure at room temperature by increasing the FeFe bond length as well as lowering the intensity. The magnetization mostly comes from Fe 3d states, accompanying with a small contribution from P 3p as well as C 2p states. Fe, P, and C exhibited an average magnetic moment of 2.055μB, −0.070μB and −0.124μB respectively. The magnetic moment of Fe atom is greatly affected by its corresponding Voronoi polyhedra, less metalloid element of P, C and more Fe in the cluster lead to a larger magnetization of the centered Fe atom. Therefore, it was proposed to improve the magnetization by adjusting the components of dominant clusters. The bond strength of FeP and FeC are closely related with the bond length and FeC bond is more covalent than FeP bond.
Sign-in/Register to access full text options 
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.
