Multicomponent Grain Boundary Segregation Dilute-Limit Model and Its Effect on Nanocrystalline Stability
Abstract
Grain boundary segregation of solutes is a powerful tool for stabilizing nanocrystalline materials against grain growth. However, analytical models have been largely restricted to binary systems, leaving the stabilization potential of multicomponent alloys poorly understood. In this work, we develop an analytical framework for an arbitrary number of solutes in the dilute limit of grain boundary concentrations based on segregation energy spectra computed via molecular dynamics. We demonstrate that multicomponent segregation synergistically expands the range of nanocrystalline alloys that are thermodynamically stable against both grain growth and phase separation. Crucially, the model reveals that the cosegregation of almost any solutes enhances stability against phase separation, while the cosegregation of solutes with anti-correlated segregation spectra can suppress temperature-driven desegregation. This framework proposes a predictive tool for the rational design of thermally stable nanocrystalline alloys using multicomponent doping.
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BibTeX
@misc{marchiy2026multicomponent,
title = {{Multicomponent Grain Boundary Segregation Dilute-Limit Model and Its Effect on Nanocrystalline Stability}},
author = {Georgiy Marchiy and Feodor Kuznetsov and Dmitry Samsonov and Eugene Mukhin},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2606.24534},
eprint = {2606.24534},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.24534},
}
RIS
TY - UNPB
TI - Multicomponent Grain Boundary Segregation Dilute-Limit Model and Its Effect on Nanocrystalline Stability
AU - Georgiy Marchiy
AU - Feodor Kuznetsov
AU - Dmitry Samsonov
AU - Eugene Mukhin
PY - 2026
DA - 2026/09/25
PB - arXiv
DO - 10.48550/arxiv.2606.24534
UR - https://arxiv.org/abs/2606.24534
AB - Grain boundary segregation of solutes is a powerful tool for stabilizing nanocrystalline materials against grain growth. However, analytical models have been largely restricted to binary systems, leaving the stabilization potential of multicomponent alloys poorly understood. In this work, we develop an analytical framework for an arbitrary number of solutes in the dilute limit of grain boundary concentrations based on segregation energy spectra computed via molecular dynamics. We demonstrate that multicomponent segregation synergistically expands the range of nanocrystalline alloys that are thermodynamically stable against both grain growth and phase separation. Crucially, the model reveals that the cosegregation of almost any solutes enhances stability against phase separation, while the cosegregation of solutes with anti-correlated segregation spectra can suppress temperature-driven desegregation. This framework proposes a predictive tool for the rational design of thermally stable nanocrystalline alloys using multicomponent doping.
ER -