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Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures

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Abstract

Increased ionic conductivity at nanoscale planar interfaces of the CaF2|BaF2 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 (CaF2)|111 (BaF2) interface was qualitatively reproduced. Higher conductivity, by a factor of 7.6, was predicted for the 001 (CaF2)|001 (BaF2) interface. A crystalline nanocomposite of the CaF2|BaF2 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 (CaF2)|001 (BaF2) interface.

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  1. Accelrys Inc., 9685 Scranton Road, 92121, San Diego, California, USA

    J J Liang & P.W-C. Kung

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  1. J J Liang
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  2. P.W-C. Kung
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Liang, J.J., Kung, PC. Toward Rational Design of Fast Ion Conductors: Molecular Dynamics Modeling of Interfaces of Nanoscale Planar Heterostructures. Journal of Materials Research 17, 1686–1691 (2002). https://doi.org/10.1557/JMR.2002.0248

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