The past few months, I've been slowly searching the configuration space for a way to stabilize iron and bismuth, in hopes that it would make a good rare-earth-free permanent magnet. I tested a lot of different third elements that are commonly looked at, like cobalt and manganese. Tried some smaller dopant-like elements like boron and sulfur as well.
But really not a lot of luck yet. Part of the pain was that these system runs would take 12 hours or so and then I'd have to manually set up the next run.
So I've been working on a new script in ggen to explore different chemical systems more effectively.
Given many of the same constraints we support in explore.py, like --min-fraction Fe:0.6 or --crystal-systems tetragonal, we can now also set the system to be somehting like Fe-Bi-{X} where X can be chosen from a specifed list of elements or groups, like 3d_metals. That's what I did here, and after some time, we have our results!
This image displays the scout results for target crystal systems characterized as tetragonal and hexagonal, specifically focusing on the Fe-Bi compound systems. It outlines various combinations of elements, their corresponding unique scores, energy hull values, and time taken for evaluation. Key systems such as Bi-Fe-Zn, Bi-Co-Fe, and Bi-Fe-Ti are highlighted with specific energy metrics.
Looks like Zn and Ti would be good new places to search! Although realistically, I should keep running the scout on other element systems since all these best e_hulls are quite large still!
Anyways, I'll report back when I find something else. ggen scout, now available to try with the latest source code: https://github.com/ourofoundation/ggen
On this page