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Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications

: Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C.

Postprint urn:nbn:de:0011-n-5031838 (180 KByte PDF)
MD5 Fingerprint: ecdea5aed6d3790efdef4d08b82236ea
Created on: 25.11.2019

Scripta materialia 154 (2018), pp.295-299
ISSN: 1359-6462
Journal Article, Electronic Publication
Fraunhofer IWM ()

We report on theoretical investigations of ferromagnetic rare-earth-transition-metal phases with the structure of YNi9In2 and with additional atoms X at two interstitial positions. By a 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 K 1 are estimated. The HTS identifies several promising phases NdFe10AX with A=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si, P, and X=B, C, N. These phases partially outperform Nd2Fe14B in terms of (BH)max and K 1 values, and they contain about 35% less rare-earth atoms.