# The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe12-xTix x

SKELLAND, C., OSTLER, Thomas, WESTMORELAND, S.C., EVANS, R.F.L., CHANTRELL, R.W., YANO, M., SHOJI, T., KATO, A., WINKLHOFER, M., ZIMANYI, G., FISCHBACHER, J., SCHREF, T. and HRKAC, G. (2019). The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe12-xTix x. IEEE Transactions on Magnetics, 55 (10), 1-5.

## Abstract

We investigated the effect of nitrogenation on $3 \times 3 \times 2$ supercell structures of NdFe 12-x Ti x from $x = 0.028$ to $x = 1.56$ (~0.2Ti at. % to ~12Ti at. %). We used the molecular dynamics and Boltzmann probabilities to permeate titanium into NdFe 12-x Ti x across the investigated range, before nitrogenating the minimum energy structures that resulted at each permutation step. By comparison of the nitrogenated and base structures, we found that the cohesive energy gains caused by nitrogenation are mainly due to a large asymmetry introduced into the $c$ lattice parameter and the efficacy of nitrogenation decreases with increasing titanium at. %.

Item Type: Article Applied Physics; 02 Physical Sciences; 09 Engineering https://doi.org/10.1109/tmag.2019.2920214 1-5 Symplectic Elements Symplectic Elements 24 Sep 2019 09:51 24 Sep 2019 09:51 http://shura.shu.ac.uk/id/eprint/25167