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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Advanced Magnetic Materials for Energy and Power Conversion Applications
Presentation Title Substitutional and Interstitial Doping in 1-5 and Its Derivative Structures for the Development of Hard Magnetic Properties: A First Principles Study
Author(s) Huseyin Ucar, Durga Paudyal
On-Site Speaker (Planned) Huseyin Ucar
Abstract Scope We investigate the changes in the electronic structure at the transition metal sites of the RE-TM5 structure (RE=Rare Earth, TM=Transition Metal) while doping the interstitial sites with nitrogen. LaCo5 compound is taken as the baseline compound owing to its respectable intrinsic magnetic properties such as magneto-crystalline anisotropy energy (MAE) of ≈ 5 meV/fu due to the contributions from the cobalt network. Addition of nitrogen is shown to reduce the local spin moments of the nearest TM due to the hybridization present between N-2p states and the TM-3d states. More importantly, we show how a planar anisotropy becomes a strong uniaxial anisotropy after the addition of nitrogen into LaCo2Fe3 and LaCo2Mn3, and linked this transformation to the band structure changes after nitrogenation. Similar doping mechanisms can also be performed in 2-12 or 2-17 type intermetallics that yield enhanced hard magnetic properties due to these structures being derived from the 1-5 structure.
Proceedings Inclusion? Planned:
Keywords Magnetic Materials, Computational Materials Science & Engineering, Electronic Materials

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