Journal Article

FZJ-2024-05275

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modeling segregated solutes in plastically deformed alloys using coupled molecular dynamics-Monte Carlo simulations

Ganesan, H. (Corresponding author)FZJ* ; Sutmann, G.FZJ*

2025
Ed. Board, Journal of Materials Science & Technology Shenyang

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Please use a persistent id in citations: doi:10.1016/j.jmst.2024.06.030  doi:10.34734/FZJ-2024-05275

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.

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Contributing Institute(s):

1. Materials Data Science and Informatics (IAS-9)
2. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Engineering, Computing and Technology ; Essential Science Indicators ; IF >= 10 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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