| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Metallurgy and Magnetism
|
| Presentation Title |
Modeling the Magnetostructural Interactions in Austenitic Steels at the Quantum Mechanical Level |
| Author(s) |
Michelle Johannes, Noam Bernstein, Edwin Antillon |
| On-Site Speaker (Planned) |
Edwin Antillon |
| Abstract Scope |
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. |