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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.

Authors

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



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., …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