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

doi:10.1109/TMAG.2019.2920214

The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe_12-xTi_x

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

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

We investigated the effect of nitrogenation on 3 × 3 × 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. %.

Original language	English
Article number	8743554
Number of pages	5
Journal	IEEE Transactions on Magnetics
Volume	55
Issue number	10
Early online date	21 Jun 2019
DOIs	https://doi.org/10.1109/TMAG.2019.2920214
Publication status	Published - 1 Oct 2019

Keywords

1:12 phase
cohesive energy
nitrogenation

Access to Document

10.1109/TMAG.2019.2920214

Cite this

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. (2019). The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe_12-xTi_x. IEEE Transactions on Magnetics, 55(10), Article 8743554. https://doi.org/10.1109/TMAG.2019.2920214

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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. %.",

keywords = "1:12 phase, cohesive energy, nitrogenation",

author = "C. Skelland and T. Ostler and Westmoreland, {S. C.} and Evans, {R. F.L.} and Chantrell, {R. W.} and M. Yano and T. Shoji and A. Kato and M. Winklhofer and G. Zimanyi and J. Fischbacher and T. Schref and G. Hrkac",

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Skelland, C, Ostler, T, Westmoreland, SC , Evans, RFL , Chantrell, RW, 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 NdFe_12-xTi_x', IEEE Transactions on Magnetics, vol. 55, no. 10, 8743554. https://doi.org/10.1109/TMAG.2019.2920214

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T1 - The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe12-xTix

AU - Skelland, C.

AU - Ostler, T.

AU - Westmoreland, S. C.

AU - Evans, R. F.L.

AU - Chantrell, R. W.

AU - Yano, M.

AU - Shoji, T.

AU - Kato, A.

AU - Winklhofer, M.

AU - Zimanyi, G.

AU - Fischbacher, J.

AU - Schref, T.

AU - Hrkac, G.

PY - 2019/10/1

Y1 - 2019/10/1

N2 - 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. %.

AB - 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. %.

KW - 1:12 phase

KW - cohesive energy

KW - nitrogenation

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