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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Capturing Spin-Disorder in Paramagnetic Austenitic Steels: A First-Principles Approach

Author(s)

Edwin Antillon, Noam Bernstein

On-Site Speaker (Planned)

Edwin Antillon

Abstract Scope

Predicting the properties of complex materials in the paramagnetic state requires accounting for the intricate interplay between structural and magnetic disorder. However, modeling these finite-temperature effects using first-principles calculations is traditionally hindered by the disparate timescales of spin and nuclear dynamics. In this work, we present a computationally tractable methodology employing a superposition of static supercell density functional theory (DFT) calculations to explicitly capture the effects of magnetic disorder and associated local atomic relaxations. Using this approach, we investigate defect physics (point and planar) and elastic properties in paramagnetic austenitic steels or complex concentrated alloys. Our results demonstrate that explicitly modeling magnetic disorder is essential for providing a predictive and mechanistic understanding of phase stability, defect energetics, and alloy strength in this class of advanced structural alloys.

Proceedings Inclusion?

Planned:

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