|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||High Performance Steels
||First Principles Calculations of Structural Point-defect Calculations in Austenitic Stainless Steels
||Edwin Antillon, Noam Bernstein, Michelle Johannes
|On-Site Speaker (Planned)
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.
||Iron and Steel, ICME, Computational Materials Science & Engineering