Abstract
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.
Highlights
After comparing the calculated key quantities M, K1 and Ha for well-known and important hard-magnetic materials like SmCo5, Sm2Co17, Nd2Fe14B, and others with experimental data we turn to the 1–12 and 1–12-X structures, respectively decorating the Th site by Ce, Nd or Sm and the Mn sites by Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si or P
Besides for NdFe12N which has the highest magnetization we report high-throughput screening (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
We have studied the magnetic properties of 1–12 and 1–12-X phase on the search for promising hard-magnetic phases by HTS calculations based on a fast TB-LMTO-atomic-sphere approximation (ASA) approach which predicts the magnetization in good accuracy
Summary
After comparing the calculated key quantities M, K1 and Ha for well-known and important hard-magnetic materials like SmCo5, Sm2Co17, Nd2Fe14B, and others with experimental data we turn to the 1–12 and 1–12-X structures, respectively decorating the Th site by Ce, Nd or Sm and the Mn sites by Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si or P. = (0.9M)2/(4μ0) as explained in Further development of work of Fähnle and Hummler[15] who implemented an evaluation at the crystal field parameters Anm based on TB-LMTO-ASA calculations allows the determination of the anisotropy constant K1 and the anisotropy field Ha. A short review of the single ion anisotropy approach is given .
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