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

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 NdFe(10)AX 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. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.