Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation
Name
nanomaterials-11-02360.pdf
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3.74 MB
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Unknown
Checksum (MD5)
cb27be9c3c79279f6e15babd3fe35dce
Author(s)
Matson, Thomas P.
Schuh, Christopher A.
Date Issued
September 2021
Journal
Nanomaterials
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Nanomaterials 11 (9): 2360 (2021)
Version
Final published version
Abstract
Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Creative Commons Attribution
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.3390/nano11092360
