Theoretical Studies of Structure and Defects on Clean Ceria Surfaces

Theoretical Studies of Structure and Defects on Clean Ceria Surfaces 

The structure and stability of free Ce02 surfaces has been considered theoretically using simulation techniques based upon interatomic potentials and molecular dynamics. For surfaces examined, it is found that the stability increases as (310) (110) (111). The (111) surface is predicted to terminate in an anionic layer of a neutral three plane repeat unit while (110) terminates in a neutral plane of mixed cations and anions. Minor inward relaxation of the outermost anionic layer (0.005 

The structure and stability of ceria films grown on mismatched substrates have been studied computationally. A 36% lattice mismatch in growth of CeO on YSZ is found to be accommodated by the formation of islands and dislocation arrays such as edge and screw dislocations. A configuration obtained by simulation is shown in Fig. 9.2 and demonstrates the complexity of defect structures that might 

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S. 1. Theoretical Studies of Structure and Defects on Clean Ceria Surfaces... 

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