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

Published online by Cambridge University Press:  31 January 2011

J-J. Liang  and
P.W-C. Kung
J-J. Liang
Affiliation:
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121
P.W-C. Kung
Affiliation:
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121
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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.

Type
Articles
Information
Journal of Materials Research , Volume 17 , Issue 7 , July 2002 , pp. 1686 - 1691
Copyright
Copyright © Materials Research Society 2002

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