Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 4: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 4.8: Talk

Monday, April 1, 2019, 12:15–12:30, H45

Screening of rare-earth-lean intermetallic 1-11-X, 1-12-X, and 1-13-X compounds for hard-magnetic applications — Wolfgang Körner¹, •Daniel F. Urban¹, and Christian Elsässer^1,2 — ¹Fraunhofer IWM, Freiburg, Germany — ²University of Freiburg, FMF, Germany

We report on comparative theoretical investigations of ferromagnetic rare-earth-transition-metal phases with underlying YNi₉In₂ (“1-11”), ThMn₁₂ (“1-12”) , and LaCo₉Si₄ (“1-13”) crystal structures. By a combinatorial high-throughput-screening (HTS) approach based on density functional theory the intrinsic key properties of hard magnets, namely the magnetization M, energy product (BH)_max and uniaxial magnetocrystalline anisotropy constant K₁ are estimated [1,2]. We interpret the results in terms of the differences in the three structure types and analyze the effect of additional light interstitial atoms (X = B, C, N). In the HTS study, which considers Ce, Nd or Sm as rare-earth elements and Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si, and P on the transition metal sites, several promising phases are identified which partially outperform Nd₂Fe₁₄B in terms of (BH)_max and K₁ values, and contain significantly less rare-earth atoms.

[1] W. Körner, G. Krugel, and C. Elsässer, Sci. Rep. 6, 24686 (2016).

[2] W. Körner, G. Krugel, D. F. Urban and C. Elsässer, Scripta Mat. 154, 295 (2018).