The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe<inf>12-x</inf>Ti<inf>x</inf>

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

Abstract

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. %.

Citation

Skelland, C., Ostler, T., Westmoreland, S. C., Evans, R. F., Chantrell, R. W., Yano, M., Shoji, T., Kato, A., Winklhofer, M., Zimanyi, G., Fischbacher, J., Schref, T., & Hrkac, G. (2019). The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe12-xTix. IEEE Transactions on Magnetics, 55(10), 1-5. https://doi.org/10.1109/TMAG.2019.2920214

• Journal Article Type: Article
• Acceptance Date: May 23, 2019
• Online Publication Date: Jun 21, 2019
• Publication Date: Oct 1, 2019
• Deposit Date: Jun 16, 2022
• Journal: IEEE Transactions on Magnetics
• Print ISSN: 0018-9464
• Electronic ISSN: 1941-0069
• Publisher: Institute of Electrical and Electronics Engineers
• Peer Reviewed: Peer Reviewed
• Volume: 55
• Issue: 10
• Article Number: 6700205
• Pages: 1-5
• DOI: https://doi.org/10.1109/TMAG.2019.2920214
• Keywords: 1:12 phase; Cohesive energy; Nitrogenation
• Public URL: https://hull-repository.worktribe.com/output/4015104