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

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 2 C, Mn 2 MoB 4 , and Mn 2 WB 4 , 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 0.75 X 0.25 ) 2 C (X = Mn, Cr, V, and Ti), Mn 2 XB 4 (X = Mo and W) along with Mn 2 (X 0.5 Y 0.5 )B 4 (X,Y = Mo, W, Ta, Cr) are suggested here as promising candidates for applications as permanent magnets. Several promising high-performance rare-earth-free permanent magnets have been found as a result of an ab initio high-throughput search. Alteration proposed to improve their stability and magnetic properties. [ABSTRACT FROM AUTHOR]