| Abstract Scope |
Predicting the effect of variations in environmental conditions, such as temperature, pH, electrochemical potential and chloride concentration, among others, on static and/or dynamic crack growth rates of alloys is extremely challenging due to the complexity of the processes occurring at the interface and the near-surface regions of both the environment and material that contribute to changes in crack growth rate. Using density functional theory, we can probe the nature of hypothetical intermediates and transition states that are significant to processes like proton or water reduction, oxygen reduction, hydrogen adsorption/absorption, and oxide formation. An approach based on an underlying database of DFT calculations on reference alloy systems was developed to predict the dominant surface chemical processes on a freshly exposed crack surface, as a function of near-surface environment. The findings of this approach applied to a range of materials will be presented. |