First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phaseYCo1-x-yFexCuy5
| Autor: | Christopher E. Patrick, Munehisa Matsumoto, Julie B. Staunton |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Doping 02 engineering and technology Coercivity 021001 nanoscience & nanotechnology Condensed Matter Physics Magnetocrystalline anisotropy 01 natural sciences Electronic Optical and Magnetic Materials Magnetization Transition metal Phase (matter) 0103 physical sciences Coherent potential approximation 0210 nano-technology Anisotropy |
| Zdroj: | Journal of Magnetism and Magnetic Materials. 477:147-155 |
| ISSN: | 0304-8853 |
| DOI: | 10.1016/j.jmmm.2019.01.061 |
| Popis: | We present a computational study of the compound Y Co 1 - x - y Fe x Cu y 5 for 0 ⩽ x , y ⩽ 0.2 . This compound was chosen as a prototype for investigating the cell boundary phase believed to play a key role in establishing the high coercivity of commercial Sm-Co 2:17 magnets. Using density-functional theory, we have calculated the magnetization and magnetocrystalline anisotropy at zero temperature for a range of compositions, modeling the doped compounds within the coherent potential approximation. We have also performed finite temperature calculations for YCo 5 , Y Co 0.838 Cu 0.162 5 and Y Co 0.838 Fe 0.081 Cu 0.081 5 within the disordered local moment picture. Our calculations find that substituting Co with small amounts of either Fe or Cu boosts the magnetocrystalline anisotropy K, but the change in K depends strongly on the location of the dopants. Furthermore, the calculations do not show a particularly large difference between the magnetic properties of Cu-rich Y Co 0.838 Cu 0.162 5 and equal Fe-Cu Y Co 0.838 Fe 0.081 Cu 0.081 5 , despite these two compositions showing different coercivity behavior when found in the cell boundary phase of 2:17 magnets. Our study lays the groundwork for studying the rare earth contribution to the anisotropy of Sm Co 1 - x - y Fe x Cu y 5 , and also shows how a small amount of transition metal substitution can boost the anisotropy field of YCo 5 . |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect