Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 21: Phase Transformations II
MM 21.4: Vortrag
Mittwoch, 11. März 2026, 11:00–11:15, SCH/A215
ab-initio investigation of short-range order in Fe-Si-Al alloys — •Daniil Khodachenko1, Franco Moitzi1,2, Andrei Ruban2, Oleg Peil2, and Vsevolod Razumovskiy1,2 — 1Christian Doppler Laboratory for digital materials design guidelines for mitigation of alloy embrittlement, Leoben Austria — 2Materials Center Leoben Forschung GmbH, Leoben Austria
Unique electromagnetic properties of steels with silicon and aluminum make them an excellent choice for the production of transformers and electric motors. These so-called electrical steels have enhanced energy efficiency due to reduced core losses and enhanced magnetic permeability. However, increasing the concentration of silicon and aluminum beyond a critical amount leads to significantly reduced ductility, which makes production very challenging.
The theoretical origin of these embrittlement effects is still not fully understood, as ab initio modeling based on Density Functional Theory (DFT) is rather challenging, due to requiring large supercells and complex magnetic interactions. Such first-principles simulations frequently use approximations that assume a fully random distribution of the alloying elements. However, real systems are not perfectly random, due to atomic interactions, which result in short-range ordering (SRO) of the atomic sites. We investigate atomic SRO phenomena using accurate DFT- and Green's function-based methods to study effective cluster interactions and their magnetic state dependence. Finally, we perform Monte-Carlo simulations to investigate phase transitions and the effect of SRO in these materials.
Keywords: short-range order; Density Functional Theory; Monte Carlo; Magnetism; electrical steel