Molecular dynamics simulation of the hollandite Na/sub x/(Ti/sub 8-x/Cr/sub x/)O/sub 16/: ion transport and high frequency dielectric absorption

Abstract

Molecular dynamics (MD) simulations have been used to model the dynamics of the charge-compensating sodium ions in the non-stoichiometric hollandite Na/sub x/(Ti/sub 8-x/Cr/sub x/)O/sub 16/. These interstitial ions reside in 'tunnels' in the crystal structure and move under the forces of both the ions making up the cage structure and the many body… (More)

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