Pandey Tribhuwan, Parker David S
Material Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831, USA.
Sci Rep. 2018 Feb 26;8(1):3601. doi: 10.1038/s41598-018-21969-8.
The electronic and magnetic properties of NdFe and NdFeX (X = C or N) compounds have been calculated using the first-principles density functional calculations. Among these, the nitrogen and carbon interstitial compounds exhibit all of the required properties such as a saturation moment of 1.6 T, Curie temperature of 700-750 K, however easy magnetic axis lies in the planar direction making them less attractive for permanent magnet applications. The calculated magnetocrystalline anisotropy energy is found to be -2.7 MJ/m for NdFeC and -4.7 MJ/m for NdFeN. We further explored the possibility of changing the easy axis direction through La/Ce alloying at Nd site. Although the MAE is found to be smaller in magnitude for all the La/Ce alloys it still maintains planar direction.
