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

SKELLAND, C, OSTLER, Thomas, WESTMORELAND, Sam, EVANS, R. F. L, CHANTRELL, R. W, YANO, M, SHOJI, T, MANABE, A, KATO, A, WINKLHOFER, M, ZIMANYI, J, SCHREFL, T and HRKAC, G (2018). Probability distribution of substituted titanium in RT12 (R = Nd and Sm; T = Fe and Co) structures. IEEE Transactions on Magnetics.

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We investigated the atomic fill site probability distributions across supercell structures of RT12−xTi (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.

Item Type: Article
Research Institute, Centre or Group: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre
Departments: Faculty of Science, Technology and Arts > Department of Engineering and Mathematics
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Depositing User: Thomas Ostler
Date Deposited: 21 Jun 2018 14:01
Last Modified: 14 Aug 2018 14:03

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