Large magnetic anisotropy predicted for rare-earth-free alloys
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
Structures and magnetic properties of Fe16–xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe with Co in Fe16N2 with a Co/Fe ratio ≤1 can greatly improve the magnetic anisotropy of the material. The magnetocrystalline anisotropy energy from first-principles calculations reaches 3.18 MJ/m3 (245.6 μeV per metal atom) for Fe12Co4N2, much larger than that of Fe16N2, and is one of the largest among the reported rare-earth-free magnets. From our systematic crystal structure searches, we show that there is a structure transition from tetragonal Fe16N2 to cubic Co16N2 in Fe16–xCoxN2 as the Co concentration increases, which can be well explained by electron counting analysis. As a result, different magnetic properties between the Fe-rich (x ≤ 8) and Co-rich (x > 8) Fe16–xCoxN2 is closely related to the structural transition.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1347745
- Alternate ID(s):
- OSTI ID: 1337439
- Report Number(s):
- IS-J-9202; PRBMDO; TRN: US1701093
- Journal Information:
- Physical Review B, Vol. 94, Issue 22; ISSN 2469-9950
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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