Thermokinetic Modeling Approach for Aluminide Diffusion Coatings on Molybdenum Substrates

A model structure is developed to simulate and estimate thermokinetic processes in molybdenum coated with an aluminide diffusion layer at high temperatures. The model utilizes thermodynamic and kinetic titanium databases from Thermo‐Calc Software and custom Python code to calculate diffusion coefficients, diffusion fluxes, and resulting phase and concentration profiles. Additionally, the model is optimized by modifying the calculation strategy and database to reduce computational resource requirements. Given the success of this approach, it is anticipated that it can be applied to more complex coating‐based material combinations in the future, enabling the characterization of their thermokinetic interactions and potential impacts on the material system load capacity under various loading conditions.