Solving Stochastic Inverse Problems for Property-Structure Linkages Using Data-Consistent Inversion and Machine Learning

Determining process-structure-property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process-structure and structure-property linkages. In this work, we seek to learn a distribution of microstructure parameters that are consistent in the sense that the forward propagation of this distribution through a crystal plasticity finite element model matches a target distribution on materials properties. This stochastic inversion formulation infers a distribution of acceptable/consistent microstructures, as opposed to a deterministic solution, which expands the range of feasible designs in a probabilistic manner. To solve this stochastic inverse problem, we employ a recently developed uncertainty quantification framework based on push-forward probability measures, which combines techniques from measure theory and Bayes' rule to define a unique and numerically stable solution. This approach requires making an initial prediction using an initial guess for the distribution on model inputs and solving a stochastic forward problem. To reduce the computational burden in solving both stochastic forward and stochastic inverse problems, we combine this approach with a machine learning Bayesian regression model based on Gaussian processes and demonstrate the proposed methodology on two representative case studies in structure-property linkages.

Automated summary

Determining process-structure-property linkages is crucial in material science, and uncertainty quantification plays a critical role in understanding these relationships. This work proposes a stochastic inversion formulation to infer a distribution of consistent microstructures, expanding the range of feasible designs in a probabilistic manner. By combining uncertainty quantification framework with machine learning Bayesian regression model, a unique and stable solution is defined for solving stochastic inverse problems related to structure-property linkages.