An efficient multiscale coupling method for simulations of reactor-scale chemical with microstructural features

초록

An efficient multiscale coupling method is proposed for simulations of reactor-scale chemical vapor deposition (CVD) with microstructural features. Reactor-scale and microstructure-resolved feature-scale models are coupled through an effective reaction rate formalism, enabling high-resolution deposition simulations while significantly reducing computational cost. A parameterized microstructural model is introduced, in which the relationship between the effective reaction rate and local species consumption rates in the reactor-scale model is directly mapped using precomputed Monte Carlo simulation data. This eliminates the need for iterative calculations or direct numerical simulations of the surface reaction across all the discretized grid points on the wafer, ensuring predictive accuracy while enhancing computational efficiency. Furthermore, an adaptive time-stepping method is developed, dynamically adjusting the time-step size for the feature-scale model based on variations in the effective reaction rate. Through this approach, simulation time is reduced by more than one-third compared to conventional fixed time-step methods, while preserving the accuracy of the effective reaction rate model. The proposed method enables practical and scalable multiscale CVD simulations applicable to industrial reactor design and process optimization, establishing a computationally efficient strategy for integrating reactor-scale and microstructure-resolved feature-scale models.

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