Improving materials properties for "green" applications

NAISS 2024/5-75


NAISS Medium Compute

Principal Investigator:

Erna Delczeg


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics



The project is aimed at the search for rare-earth-free (RE-free) and rare-earth-lean permanent magnets (PM) for green energy application. Alena Vishina (AV) is planning to investigate specific promising materials, such as RE2(Me1/Me2) 15P2, where RE are Y, Ce, La, ME are 3d metals, and P = Ga, Ge, Si. Experimental data for some of the systems of RE2(Me1/Me2)15P2 structure (where RE are Y, Ce, La, ME are 3d metals, and P = Ga, Ge, Se) show that they can be good candidates for high-performance permanent magnets. For instance, Ce2Co15Ga2 has high magnetization, magnetocrystalline anisotropy, and Curie temperature. However, all of these structures have some drawbacks, such as, for instance, high concentration of Co. Using our computational technics, we can filter through a large number of element combinations and concentrations, keeping to the abovementioned crystal structure, which is not possible experimentally. This can allow us to find a material, optimized in terms of both magnetic characteristics and desired elements of the periodic table.