About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Solute Drag Assessment of Grain Boundary Migration in Au Using Atomistic Simulations |
Author(s) |
Ayush Suhane, Daniel Scheiber, Maxim Popov, Vsevolod Razumovskiy, Lorenz Romaner, Matthias Militzer |
On-Site Speaker (Planned) |
Ayush Suhane |
Abstract Scope |
Solutes in metals and alloys can have a significant tendency for grain boundary (GB) segregation leading to reduced GB migration rates also known as solute drag. Here, the segregation energy and the solute diffusivity across the GB are important parameters that are typically adjusted to describe experimental observations. As an alternative we combine the Cahn-Lücke-Stüwe (CLS) solute drag model with density functional theory (DFT) simulations. To illustrate the proposed approach we analyze available experimental data for migration rates of the 30˚<111> GB in Au with Fe and Bi impurities at the ppm level. Based on DFT, Bi is identified as the most important segregating element. The Bi segregation and activation energies determined by DFT are within the uncertainties of the analysis consistent with those obtained by the conventional CLS solute drag fit. We critically discuss the strengths and quantitative limitations of the proposed approach. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, ICME, Modeling and Simulation |