Kayla Cole-Piepke, P. Nakarmi, A. Koenig, G. Thompson, T. Mewes, C. Mewes, R. Noebe, A. Leary
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Influence of Mn Doping on Local Spin Moments and Stacking Fault Energies in Co(Mn) Alloys
We report on the results of first principles calculations investigating the influences of Mn doping on the local moments and stacking fault energies (SFEs) in the Co95.8Mn4.2 and Co91.6Mn8.4 systems as compared to pure face-centered cubic Co. A supercell was developed to maintain periodicity in calculations, provide a simple relaxation mechanism, and allow for easy expansion to accommodate different concentrations of Mn. Calculations to determine the generalized SFE were performed on relaxed and non-relaxed systems in both ferromagnetic and nonmagnetic states. Analysis revealed fluctuations in the magnetic moments that are closely tied to the relaxation state and faulting state of the system. In the case of systems containing Mn, we observed a dependence of the SFE on the location of the Mn atom(s) within the supercell relative to the stacking fault interface and a strong induced magnetic moment for these atoms.
期刊介绍：
Magnetochemistry (ISSN 2312-7481) is a unique international, scientific open access journal on molecular magnetism, the relationship between chemical structure and magnetism and magnetic materials. Magnetochemistry publishes research articles, short communications and reviews. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.
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