Treasure maps for magnetic high entropy alloys

For the computational approach we combine ab initio based density-functional theory with a mean field magnetic model to allow efficient Curie temperature predictions. The predictive power of this theory is validated with experimental data from a variety of CoFeNi-based HEAs. Our approach allows us to screen a wide compositional range of HEAs, which essentially provides “treasure maps” of the enormous and unexplored parameter space occupied by four and five component alloys.

To verify the performance of our approach, we computed Curie temperatures for a number of different alloys for which Curie temperature values have been reported in literature (black and red bars in Fig. 2). The trend in the measured Curie temperatures is in very good agreement with our theoretical results indicating the predictive strength of the approach.

Our theoretical predictions were further tested by fabricating alloys of CoFeNiCrPdX ranging from x=0 to 0.5. Fig. 3 shows the experimental Curie temperatures (red stars), which are in excellent agreement with the theoretical predictions. In addition to the previously experimentally identified alloying strategies to achieve room temperature ferromagnetism in CoCrFeNi alloys, we suggest three alternative alloying candidates, namely Ag, Au, and Cu, each of which has a variety of compositions that should exhibit room temperature ferromagnetism. The developed trea-sure maps provide an extensive set of compounds that have not yet been synthesized and we have identified hundreds of new alloy combinations that could be useful.This work has been done in a broad collaboration with research teams at the Rochester Institute of Technology, Air Force Research laboratory and Delft University of Technology in the Netherlands

Authors: Fritz Körmann, Duancheng Ma & Blazej Grabowski