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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

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First Principles Calculations of Structural Point-defect Calculations in Austenitic Stainless Steels
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