Abstract
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has never been thoroughly examined. This work examines Co solute segregation in a dataset of 7272 Al bicrystal GBs that span the 5D space of GB crystallographic character. Considerable attention is paid to verification of the calculations in the diverse and large set of GBs. In addition, the results of this work are favorably validated against similar bicrystal and polycrystal simulations. As with other work, we show that Co atoms exhibit strong segregation to sites in Al GBs and that segregation correlates strongly with GB energy and GB excess volume. Segregation varies smoothly in the 5D crystallographic space but has a complex landscape without an obvious functional form.
Degree
MS
College and Department
Computational, Mathematical, and Physical Sciences; Physics and Astronomy
Rights
https://lib.byu.edu/about/copyright/
BYU ScholarsArchive Citation
Harris Serafin, Lydia, "Grain Boundary Solute Segregation Across the 5D Space of Crystallographic Character" (2024). Theses and Dissertations. 10638.
https://scholarsarchive.byu.edu/etd/10638
Date Submitted
2024-12-18
Document Type
Thesis
Handle
http://hdl.lib.byu.edu/1877/etd13475
Keywords
Grain boundaries, solute segregation, atomistic simulations, aluminum, cobalt, metals and alloys
Language
english
