Grain boundary solute segregation across the 5D space of crystallographic character

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.

15 pages, 10 figures, and supplemental materials

References in corpus (6)

• Examination of computed aluminum grain boundary structures and interface energies that span the 5D space of crystallographic character
• Can Symmetric Tilt Grain Boundaries Represent Polycrystals?
• Grain Boundary Segregation Predicted by Quantum-Accurate Segregation Spectra but not by Classical Models
• The Spectrum of Interstitial Solute Energies in Polycrystals
• Grain boundary solute segregation across the 5D space of crystallographic character
• Grain boundary segregation prediction with a dual-solute model

Cited by in corpus (2)

• Grain boundary interstitial segregation in substitutional binary alloys
• Grain boundary solute segregation across the 5D space of crystallographic character