Structure-dependent clustering-to-declustering solute segregation transitions near disconnections

Chowdhury, Oyshee; Dingreville, Rémi Philippe Michel; van Benthem, Klaus; Hu, Chongze

doi:10.1016/j.scriptamat.2025.116971

Structure-dependent clustering-to-declustering solute segregation transitions near disconnections

Journal Article · Thu Sep 11 00:00:00 EDT 2025 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2025.116971· OSTI ID:2589622

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Univ. of Alabama, Tuscaloosa, AL (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Grain-boundary disconnections, characterized by a step and a dislocation, are pervasive interfacial line defects that play a critical role in governing the properties and performance of nanocrystalline alloys. Although segregation of alloying elements is frequently observed at GB disconnections, the underlying mechanisms remain poorly understood, particularly at elevated temperatures and non-dilute conditions. In this study, we employ atomistic simulations to study the segregation behavior of Ag at various faulted disconnections in Cu as a model material system. Our results demonstrate a pronounced size and compactness effect on the segregation behavior: more compact faulted disconnection structures promote the formation of Ag segregation clusters due to a highly localized tensile field, whereas more spread faulted disconnection structures (i.e., with wider partial dislocation spacing) exhibit much weaker clustering tendencies. Furthermore, with increasing temperature, Ag clustering in small disconnections initially intensifies and then disappears, indicating a thermally driven transition from clustering to declustering segregation behavior.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: NA0003525; AC02-05CH11231

OSTI ID:: 2589622

Report Number(s):: SAND--2025-12042J; 1782730

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia Vol. 271; ISSN 1359-6462

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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