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001030396 1001_ $$0P:(DE-Juel1)200155$$aGanesan, Hariprasath$$b0$$eCorresponding author
001030396 245__ $$aModeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations
001030396 260__ $$aShenyang$$bEd. Board, Journal of Materials Science & Technology$$c2025
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001030396 520__ $$aA microscopic understanding of the complex solute-defect interaction is pivotal for optimizing the alloy’s macroscopic mechanical properties. Simulating solute segregation in a plastically deformed crystalline system at atomic resolution remains challenging. The objective is to efficiently model and predict a physically informed segregated solute distribution rather than simulating a series of diffusion kinetics. To address this objective, we coupled molecular dynamics (MD) and Monte Carlo (MC) methods using a novel method based on virtual atoms technique. We applied our MD-MC coupling approach to model off-lattice carbon (C) solute segregation in nanoindented Fe-C samples containing complex dislocation networks. Our coupling framework yielded the final configuration through efficient parallelization and localized energy computations, showing C Cottrell atmospheres near dislocations. Different initial C concentrations resulted in a consistent trend of C atoms migrating from less crystalline distortion to high crystalline distortion regions. Besides unraveling the strong spatial correlation between local C concentration and defect regions, our results revealed two crucial aspects of solute segregation preferences: (1) defect energetics hierarchy and (2) tensile strain fields near dislocations. The proposed approach is generic and can be applied to other material systems as well.
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001030396 7001_ $$0P:(DE-Juel1)132274$$aSutmann, Godehard$$b1$$ufzj
001030396 773__ $$0PERI:(DE-600)2431914-4$$a10.1016/j.jmst.2024.06.030$$gVol. 213, p. 98 - 108$$p98 - 108$$tJournal of materials science & technology$$v213$$x1005-0302$$y2025
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