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

C. Skelland*, T. Ostler, S. C. Westmoreland, R. F.L. Evans, R. W. Chantrell, M. Yano, T. Shoji, A. Kato, M. Winklhofer, G. Zimanyi, J. Fischbacher, T. Schref, G. Hrkac

*Corresponding author for this work

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We investigated the effect of nitrogenation on 3 × 3 × 2 supercell structures of NdFe12-x Tix 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 NdFe12-x Tix 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. %.

Original languageEnglish
Article number8743554
Number of pages5
JournalIEEE Transactions on Magnetics
Issue number10
Early online date21 Jun 2019
Publication statusPublished - 1 Oct 2019


  • 1:12 phase
  • cohesive energy
  • nitrogenation

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