| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Performance Steels
|
| Presentation Title |
First Principles Calculations of Structural Point-defect Calculations in Austenitic Stainless Steels |
| Author(s) |
Edwin Antillon, Noam Bernstein, Michelle Johannes |
| On-Site Speaker (Planned) |
Edwin Antillon |
| Abstract Scope |
We present first principles density functional theory calculations of atomic properties relevant to material strength of paramagnetic austenitic steel alloys. While paramagnetism manifests itself as a macroscopically non-magnetic phenomenon, significant deviation from experiment can result when calculating properties using nonmagnetic calculations. In this work we calculate elastic and point-defect properties using a magnetic sampling method via spin-polarized density functional theory to approximate the paramagnetic state by averaging over several static disordered magnetic configurations. The calculated values are used to evaluate parameters relevant to solid-solution strengthening and vacancy mediated diffusivity in 316 alloys or similar steel alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Iron and Steel, ICME, Computational Materials Science & Engineering |