First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phaseYCo1-x-yFexCuy5

التفاصيل البيبلوغرافية
العنوان: First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phaseYCo1-x-yFexCuy5
المؤلفون: Christopher E. Patrick, Munehisa Matsumoto, Julie B. Staunton
المصدر: Journal of Magnetism and Magnetic Materials. 477:147-155
بيانات النشر: Elsevier BV, 2019.
سنة النشر: 2019
مصطلحات موضوعية: 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
الوصف: 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 .
تدمد: 0304-8853
DOI: 10.1016/j.jmmm.2019.01.061
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::51f09bc883c930420011f2c0d303b81e
https://doi.org/10.1016/j.jmmm.2019.01.061
Rights: OPEN
رقم الانضمام: edsair.doi...........51f09bc883c930420011f2c0d303b81e
قاعدة البيانات: OpenAIRE
الوصف
تدمد:03048853
DOI:10.1016/j.jmmm.2019.01.061