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Article

Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
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Author to whom correspondence should be addressed.
Academic Editors: Khalid Hattar, Fadi F. Abdeljawad and Frederik Tielens
Nanomaterials 2021, 11(9), 2360; https://doi.org/10.3390/nano11092360
Received: 20 August 2021 / Accepted: 8 September 2021 / Published: 11 September 2021
(This article belongs to the Special Issue Thermal, Mechanical and Radiation Stability of Nanostructured Metals)
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. View Full-Text
Keywords: grain boundary; segregation; atomistic modeling; solute interactions grain boundary; segregation; atomistic modeling; solute interactions
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MDPI and ACS Style

Matson, T.P.; Schuh, C.A. Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation. Nanomaterials 2021, 11, 2360. https://doi.org/10.3390/nano11092360

AMA Style

Matson TP, Schuh CA. Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation. Nanomaterials. 2021; 11(9):2360. https://doi.org/10.3390/nano11092360

Chicago/Turabian Style

Matson, Thomas P., and Christopher A. Schuh. 2021. "Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation" Nanomaterials 11, no. 9: 2360. https://doi.org/10.3390/nano11092360

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