Connecting atomic ordering with magnetic properties at both zero and finite temperature in FeNi alloys
Date:
Contributed poster at the 2022 Institute of Physics Theory of Condensed Matter (TCM) Group conference.
Abstract
The simulation of hard magnetic materials, i.e. permanent magnets, for energy applications poses a number of challenges to the theorist. At the level of quantum mechanics, magnetic moments in a solid are only coupled to the crystal lattice once the spin-orbit interaction is taken into consideration. This coupling gives rise to a permanent magnet’s hard’ and easy’ crystal axes. Moreover, to understand materials performance in typical operating conditions, it is necessary to carefully include the effects of finite temperature on a material’s magnetic state and subsequent hard magnetic properties. Finally, samples of magnetic materials are often far from pristine, so understanding the impact of imperfect crystal structures on measured quantities of interest is of paramount importance when seeking to connect theory with experimental data. Here, I will present results from recent modelling efforts applying DFT calculations and atomistic simulation techniques to the FeNi system [1,2], which is of considerable current interest as a candidate rare-earth-free permanent magnet.
References
[1] Woodgate, Patrick, Lewis, Staunton, J. Appl. Phys. 134, 163905 (2023).
[2] Woodgate, Lewis, Staunton, arXiv:2401.02809.