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>Toward rational design of fast ion conductors: Molecular dynamics modeling of interfaces of nanoscale planar heterostructures
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Toward rational design of fast ion conductors: Molecular dynamics modeling of interfaces of nanoscale planar heterostructures
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机译：Toward rational design of fast ion conductors: Molecular dynamics modeling of interfaces of nanoscale planar heterostructures
Increased ionic conductivity at nanoscale planar interfaces of the CaF_2BaF_2 system was successfully modeled using molecular dynamics simulations. A criterion was established to construct simulation cells containing any arbitrarily lattice-mismatched interfaces while permitting periodic boundary condition. The relative (to the bulk) ionic conductivity increase at the 111 (CaF_2)111 (BaF_2) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 (CaF_2)001 (BaF_2) interface. A crystalline nanocomposite of the CaF_2BaF_2 system, in which the 001 morphology is encouraged and crystallite dimensions are approximately 4 nm, was proposed to give ionic conductivity approaching that predicted for the 001 (CaF_2)001 (BaF_2) interface.
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