Conditional diffusion model for inverse prediction of process parameters and dendritic microstructures from mechanical properties

In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with different parameters in experiments and numerical simulations. The use of data-driven inverse design method can reduce the cost of materials development. This study develops an inverse analysis model that predicts process parameters and microstructures. This method can be used for any material, but in this study it is applied to polymeric material, which is the matrix resin of carbon fiber reinforced thermoplastics as an example. Matrix resins contain a mixture of dendrites, which are crystalline phases, and amorphous phases even after crystal growth is complete, and it is important to consider the microstructures consisting of the crystalline structure and the remaining amorphous phase to achieve the desired mechanical properties. Typically, the temperature during forming affects the microstructures, which in turn affect the macroscopic mechanical properties. The trained diffusion model can propose not only the processing temperature but also the microstructure when Young’s modulus and Poisson’s ratio are given. The capability of our conditional diffusion model to represent complex dendrites is also noteworthy. This model can be applied to other process parameters and mechanical properties. Furthermore, multiple process parameters and mechanical properties can be handled together.