|About this Abstract
||Materials Science & Technology 2020
||Metallurgy and Magnetism
||Modeling the Magnetostructural Interactions in Austenitic Steels at the Quantum Mechanical Level
||Michelle Johannes, Noam Bernstein, Edwin Antillon
|On-Site Speaker (Planned)
Using density functional theory, we show that including magnetic properties is *always* important to properly model structural behavior. Since Fe, the primary component of steels has a distance-dependent exchange constant, the bcc Fe-Fe interactions are ferromagnetic and easy to model, while the fcc Fe-Fe interactions are antiferromagnetic and thereby frustrated. The frustration makes austenitic steels paramagnetic which we show is not properly modeled by non-magnetic calculations. We will show how to properly model austenitic steels within DFT and also show examples of how other constituent elements (Mn, Ni, Cr) further complicate the situation.