Los Alamos National Laboratory

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Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

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Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

We investigated cation diffusion in pyrochlores, a class of complex oxide with formula A2B2O7. Pyrochlores are good ionic conductors, and the conductivity may be enhanced by orders of magnitude by introducing cation disorder (antisites). At the same time, cation disorder also allows the material to retain its crystallinity under irradiation, rather than amorphize, which motivates the use of pyrochlores for nuclear waste encapsulation. Disorder is the key to both of these applications.

Summary of full paper (pdf)


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