Reactive Molecular Dynamics Modeling of Interfacial Phenomena in Solid Oxide Fuel Cells

Yttria-stabilized zirconia (YSZ) is a subject of a number of experimental and theoretical investigations (see, for instance, [1-5]) due to its unique properties, such as excellent strength, toughness, wear resistance, high-temperature stability, corrosion resistance, and superionic conductivity at high temperature, leading to applications of YSZ as electrolyte in high-temperature solid oxide fuel cells (SOFCs) and in oxygen sensors. However, despite these extensive studies, mechanisms of various chemical and diffusion processes, including electrode/electrolyte interfacial phenomena, occurring in a SOFC, remain uncertain. We expect that determining the atomistic mechanisms underlying the physico-chemical processes in a SOFC would suggest changes in the materials and processing to optimize their properties. Experiments hav