Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing

Author:

Wang Zhengming12ORCID,Yang Seongun23ORCID,Lawson Stephanie B.23,Doddapaneni V. Vinay K.34ORCID,Albert Marc5ORCID,Sutton Benjamin5,Chang Chih-Hung134ORCID,Pasebani Somayeh23ORCID,Xu Donghua12ORCID

Affiliation:

1. Materials Science Program, Oregon State University, Corvallis, OR 97331, USA

2. School of Mechanical, Industrial and Manufacturing Engineering, Oregon State University, Corvallis, OR 97331, USA

3. Advanced Technology and Manufacturing Institute (ATAMI), Corvallis, OR 97330, USA

4. School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis, OR 97331, USA

5. Electric Power Research Institute (EPRI), Charlotte, NC 28262, USA

Abstract

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.

Funder

U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy

Publisher

MDPI AG

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