TY  - JOUR
AU  - Ganesan, Hariprasath
AU  - Sutmann, Godehard
TI  - Modeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations
JO  - Journal of materials science & technology
VL  - 213
SN  - 1005-0302
CY  - Shenyang
PB  - Ed. Board, Journal of Materials Science & Technology
M1  - FZJ-2024-05275
SP  - 98 - 108
PY  - 2025
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001301050500001
DO  - DOI:10.1016/j.jmst.2024.06.030
UR  - https://juser.fz-juelich.de/record/1030396
ER  -