Interstitial Fe-Cr alloys: Tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe\(_\alpha\) cell. We show that structural relaxation in such artificially engineered alloys leads to sign...

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Bibliographic Details
Published in:arXiv.org 2011-11
Main Authors: Pavlenko, N, Shcherbovskikh, N, Duriagina, Z A
Format: Article
Language:English
Subjects:
Density functional theory
Ferrous alloys
Implantation
Iron
Magnetism
Stainless steels
Online Access:Get full text
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Summary:Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe\(_\alpha\) cell. We show that structural relaxation in such artificially engineered alloys leads to significant atomic displacements and results in the formation of novel highly stable configurations with parallel chains of octahedrically arranged Fe. The enhanced magnetic polarization in the low-symmetry metallic state of this type of alloys can be externally controlled by additional inclusion of nonmagnetic impurities like nitrogen. We discuss possible applications of generated interstitial alloys in spintronic devices and propose to consider them as a basis of novel durable types of stainless steels.
ISSN:2331-8422
DOI:10.48550/arxiv.1102.0432