Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling

We developed a reactive force field (ReaxFF) for Ni/ZrO 2 system. Using ReaxFF molecular dynamics (MD) simulations, the interfacial energies, work of separation and atomic structures of Ni/ZrO 2 interfaces are evaluated. It is found that low index plane is favorable to form stable interface. Among interfaces formed by high index planes, one that contains Ni(311) and ZrO 2 (113) planes has high interfacial energies and lower work of separation. Larger work of separation and low interface energy was obtained, when interface is composed by the low index planes, such as (111) and (220). Our developed ReaxFF parameters allow us to study metal-ceramic cermet anode for solid oxide fuel cell.