Developing an Ab Initio-Kinetic Model for the Prediction of Corrosion Behavior

With the US economy incurring $200 billion annual losses due to corrosion, there is still a significant need for effective a priori models which enable the prediction of materials’ corrosion resistance, particularly within the field of materials discovery. While most current predictive models use fully empirical parameters, there is a value in the development of kinetic models which utilize solely quantum-mechanics-derived inputs. Therefore, as a first step in this direction, we develop an ab initio-kinetic model by applying the Pilling-Bedworth Rule (PBR), a metric commonly used to predict the passivation protectiveness of a given material based on mechanical driving forces. By automating this methodology for all single-element, binary, and ternary materials currently in the Materials Project database, we propose that this model can serve as a preliminary, low-cost screening step which can be applied to a wide range of materials for predicting their electrochemical stability. We then extend our methodology for a smaller subset of materials by also considering more complex kinetic models which incorporate a chemical transport driving force, which can then enable the creation of higher-accuracy ab initio models for the prediction of corrosion behavior.