Fe2C- and Mn2(W/Mo)B4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search

Abstract

A high-throughput and data-mining search for rare-earth-free permanent magnets is reported for materials containing a 3d and p-element of the Periodic Table. Three of the most promising compounds, Fe[Formula: see text]C, Mn[Formula: see text]MoB[Formula: see text], and Mn[Formula: see text]WB[Formula: see text], were investigated in detail by ab initio electronic structure theory coupled to atomistic spin-dynamics. For these systems doping protocols were also investigated and, in particular, (Fe[Formula: see text]X[Formula: see text])[Formula: see text]C (X = Mn, Cr, V, and Ti), Mn[Formula: see text]XB[Formula: see text] (X = Mo and W) along with Mn[Formula: see text](X[Formula: see text]Y[Formula: see text])B[Formula: see text] (X,Y = Mo, W, Ta, Cr) are suggested here as promising candidates for applications as permanent magnets.

Keywords

• Permanent magnet
• rare-earth-free
• high-throughput
• data-mining
• DFT