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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Solute Effects on Grain Boundary Stiffness: Implications for Stabilizing Grain Growth

Author(s)

Moneesh Upmanyu, Changjian Wang

On-Site Speaker (Planned)

Moneesh Upmanyu

Abstract Scope

Classical equilibrium molecular dynamics simulations and grand canonical Monte Carlo simulations of grain boundaries in BCC iron with and without carbon are performed to calculate the effect of equilibrium solute segregation on stiffness of grain boundaries. The high temperature fluctuation spectrum is consistent with an uncoupled boundary motion and in each case yields the boundary stiffness. Systematic variations in the carbon composition show that the stiffness decreases non-linearly with carbon composition. We analyze the decrease with competing effects related to site saturation and precipitation at the boundary. The possibility of engineering grain boundary structures with suppressed driving forces for grain growth are discussed as a pathway to stabilizing nanocrystalline microstructures.

Proceedings Inclusion?

Planned:

Keywords

Nanotechnology, Mechanical Properties, Modeling and Simulation

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