Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 41: Development of Calculation Methods II
MM 41.3: Vortrag
Freitag, 13. März 2026, 10:45–11:00, SCH/A251
Exploring the magnetic phase behaviour of MnAl with a novel sampling method, beginning from first principles — •Georgia A Marchant1,2, M Nur Hasan1, Rafael Vieira1, Julie B Staunton2, and Heike Herper1 — 1Uppsala University, Uppsala, Sweden — 2University of Warwick, Coventry, United Kingdom
The demand for powerful magnetic materials is ever-increasing, as they dominate our modern technological landscape. Addressing rare earth (RE) criticality is crucial, so the search for viable permanent magnets that are RE-free and RE-lean continues. MnAl, with around 55% Mn content, has been a popular candidate for research in this regard. It transforms from the paramagnetic epsilon phase to the ferromagnetic tau phase when annealed appropriately, but the transition rate enhances under a surprisingly modest magnetic field. To shed light on this, we have computationally predicted the magnetic properties of MnAl across the transition.
The method uses data from first-principles calculations to build efficient atomic models of the phases' magnetic interactions. Thermodynamic properties are then determined with nested sampling (NS). Recently, NS has proven to be a powerful alternative to Markhov chain Monte Carlo sampling (MCMC). While NS has been used extensively in non-magnetic physical chemistry, this work represents its first application to magnetic materials. We present these results to demonstrate the power of NS; compare its effectiveness to MCMC; and unveil previously-unknown magnetic phases of MnAl.
Keywords: permanent magnets; first-principles multiscale modelling; novel statistical physics methods; sustainability; simulation