Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Matson, Thomas P.; Schuh, Christopher A.

doi:10.3390/nano11092360

Title: Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Journal Article · 11 September 2021 · Nanomaterials

DOI: https://doi.org/10.3390/nano11092360 · OSTI ID:1819770

Matson, Thomas P.; Schuh, Christopher A.

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.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020180

OSTI ID:: 1819770

Journal Information:: Nanomaterials, Journal Name: Nanomaterials Journal Issue: 9 Vol. 11; ISSN 2079-4991; ISSN NANOKO

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

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36 MATERIALS SCIENCE
atomistic modeling
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