Probability distribution of substituted titanium in RT12 (R = Nd and Sm; T = Fe and Co) Structures

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

Abstract

We investigated the atomic fill site probability distributions across supercell structures of RT12-x Ti (R = Nd and Sm; T = Fe and Co). We use a combined molecular dynamics and Boltzmann distribution approach to extrapolate the probability distributions for Ti substitution from lower to higher temperatures with an equilibrium condition to assess how temperature affects the predictability of the structures' fill path. It was found that the Nd- and Sm-based Fe systems have the highest filling probability path at lower temperatures, but the cohesive energy change due to Ti substitution in Sm- and Nd-based crystals indicates that a more stable system could be achieved with a combination of Co and Fe in the transition metal site.

Citation

Skelland, C., Ostler, T., Westmoreland, S. C., Evans, R. F., Chantrell, R. W., Yano, M., Shoji, T., Manabe, A., Kato, A., Ito, M., Winklhofer, M., Zimanyi, G., Fischbacher, J., Schrefl, T., & Hrkac, G. (2018). Probability distribution of substituted titanium in RT12 (R = Nd and Sm; T = Fe and Co) Structures. IEEE Transactions on Magnetics, 54(11), Article 2103405. https://doi.org/10.1109/TMAG.2018.2832603

• Journal Article Type: Article
• Acceptance Date: Apr 23, 2018
• Online Publication Date: Jun 19, 2018
• Publication Date: 2018-11
• Deposit Date: Jun 16, 2022
• Journal: IEEE Transactions on Magnetics
• Print ISSN: 0018-9464
• Publisher: Institute of Electrical and Electronics Engineers
• Peer Reviewed: Peer Reviewed
• Volume: 54
• Issue: 11
• Article Number: 2103405
• DOI: https://doi.org/10.1109/TMAG.2018.2832603
• Keywords: 1:12 phase; Cohesive energy; Probability distribution
• Public URL: https://hull-repository.worktribe.com/output/4015013