(Invited) Design Against Hydrogen and Corrosion By Combining Multiscale Modeling and Surface-Sensitive Experiments

Formation of stable native films that passivate corrosion (i.e. reduce the metal corrosion rate) is essential for the usability of the metal in a given environment. The passive films also serve as a barrier to hydrogen penetration into the metal that causes embrittlement and fracture. Corrosion is a very costly problem; impacting many energy systems and broadly the infrastructure. It can be seen as an “old” problem; but an emerging confluence of novel computational and experimental methods presents an exceptional opportunity to uncover and control the microscopic mechanisms governing material corrosion. In this talk, I will present our work combining synchrotron x-ray and scanning probe experiments combined with atomistic and mesoscale modeling, which uncover corrosion and hydrogen related degradation of materials, and which provide guidance on the design of more robust surfaces against corrosion and hydrogen ingress. First, I will present that, by performing atomistic calculations, we were able to quantify the dependence of hydrogen ingress into the metal on the electronic structure of the surface passive films on zirconium alloys, and give design guidelines for alloy compositions that minimize hydrogen ingress through the passive film in general. Second, I will show that by performing synchrotron x-ray photoelectron spectroscopy and atomistic calculations, we were able to quantify the chemical and electronic properties of sulfide films on steels, and develop more accurate and predictive corrosion models by using this information.