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@ARTICLE{Ganesan:1030396,
author = {Ganesan, Hariprasath and Sutmann, Godehard},
title = {{M}odeling segregated solutes in plastically deformed
alloys using coupled molecular dynamics-{M}onte {C}arlo
simulations},
journal = {Journal of materials science $\&$ technology},
volume = {213},
issn = {1005-0302},
address = {Shenyang},
publisher = {Ed. Board, Journal of Materials Science $\&$ Technology},
reportid = {FZJ-2024-05275},
pages = {98 - 108},
year = {2025},
abstract = {A microscopic understanding of the complex solute-defect
interaction is pivotal for optimizing the alloy’s
macroscopic mechanical properties. Simulating solute
segregation in a plastically deformed crystalline system at
atomic resolution remains challenging. The objective is to
efficiently model and predict a physically informed
segregated solute distribution rather than simulating a
series of diffusion kinetics. To address this objective, we
coupled molecular dynamics (MD) and Monte Carlo (MC) methods
using a novel method based on virtual atoms technique. We
applied our MD-MC coupling approach to model off-lattice
carbon (C) solute segregation in nanoindented Fe-C samples
containing complex dislocation networks. Our coupling
framework yielded the final configuration through efficient
parallelization and localized energy computations, showing C
Cottrell atmospheres near dislocations. Different initial C
concentrations resulted in a consistent trend of C atoms
migrating from less crystalline distortion to high
crystalline distortion regions. Besides unraveling the
strong spatial correlation between local C concentration and
defect regions, our results revealed two crucial aspects of
solute segregation preferences: (1) defect energetics
hierarchy and (2) tensile strain fields near dislocations.
The proposed approach is generic and can be applied to other
material systems as well.},
cin = {IAS-9 / JSC},
ddc = {670},
cid = {I:(DE-Juel1)IAS-9-20201008 / I:(DE-Juel1)JSC-20090406},
pnm = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
(SDLs) and Research Groups (POF4-511)},
pid = {G:(DE-HGF)POF4-5111},
typ = {PUB:(DE-HGF)16},
UT = {WOS:001301050500001},
doi = {10.1016/j.jmst.2024.06.030},
url = {https://juser.fz-juelich.de/record/1030396},
}