About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Advances in Magnetic Materials
|
Presentation Title |
Enhancing Stability and Magnetism of ThMn12-type Cerium-iron Intermetallics by Site Substitution |
Author(s) |
Churna Bhandari, Durga Paudyal |
On-Site Speaker (Planned) |
Durga Paudyal |
Abstract Scope |
We investigate the lattice stability and electronic, magnetic properties of Ti- or Zr-substituted CeFe12 and CeFe12N. We find negative formation-energy for all compositions in the bulk structure with respect to unaries except for CeFe12. The inclusion of nitrogen in the interstitial sites of CeFe12 improves its chemical stability by reducing the formation energy. The phonon frequencies including 4f-electrons indicate that all compositions are dynamically stable. We demonstrate that cerium exhibits the mixed-valence character in 1:12 materials. The mixed-valency sensibly affects the magneto-crystalline anisotropy (MCA) and magnetic moment. Nitrogen improves the net magnetic moment by influencing the spin-polarization with extra electrons, although it has the opposite effect in the MCA constant, K1. The predicted value confirms all compounds uniaxial along the crystalline c-axis. Especially for CeZrFe11, K1 is the largest in which Ce exhibits Ce3+(S=1/2) and Ce(4f) spin-density contour is elongated towards the uniaxial direction.
This work is supported by CMI. |
Proceedings Inclusion? |
Planned: |