Abstract
The results of the study of oxygen ion diffusion paths in the structures of PrMo6O12 and NdMo6O12 compounds having a hollandite type structure using a complex theoretical approach, including GT analysis, BVSE method,and DFT modeling, are presented. It is shown that the migration of O2- ions occurs along a one-dimensional system of channels, diffusion along transitions located between the atoms of praseodymium and molybdenum is predominant. The energy barriers of the transitions exceed 1.23 eV, therefore, oxygen-ion conductivity at room temperature is difficult.
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Schedule a callMore From: Transactions of the Kоla Science Centre of RAS. Series: Engineering Sciences
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