Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content.
We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K1, the anisotropy field Ha and the energy product (BH)max. The calculation of K1 is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field Hc connected to Ha represent the key quantities. Besides for NdFe12N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.
Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany.
Wolfgang
W
Körner
Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany.
Georg
G
Krugel
Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany.|University of Freiburg, Freiburg Materials Research Center (FMF), Stefan-Meier-Str. 21, 79104 Freiburg, Germany.
Christian
C
Elsässer