Abstract
We developed a reactive force field (ReaxFF) for Ni/ZrO2 system. Using ReaxFF molecular dynamics (MD) simulations, the interfacial energies, work of separation and atomic structures of Ni/ZrO2 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 ZrO2(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.
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