This paper presents a novel methodology to calculate cation diffusion coefficients and activation energies in
cubic Y2O3–ZrO2 by Molecular Dynamics. The calculation is based upon modulating the interaction potential
to promote cation mobility within the lattice. The technique was calibrated by measuring static properties
and oxygen self-diffusion characteristics, and then applied to cation diffusion. The respective activation energies
and diffusion coefficients agree well with experimental findings. Preliminary results about grain boundary
cation diffusion are presented for the first time as a proof of the potentiality of the procedure.
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