Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation

Dilpuneet S. Aidhy; Susan B. Sinnott; Eric D. Wachsman; Simon R. Phillpot

doi:10.1007/s11581-010-0430-5

Effect of ionic polarizability on oxygen diffusion in δ-Bi₂O₃ from atomistic simulation

Dilpuneet S. Aidhy, Susan B. Sinnott, Eric D. Wachsman, Simon R. Phillpot

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

The effect of polarizability of cation dopants on oxygen diffusion in δ-Bi₂O₃ is determined using molecular-dynamics simulation in which the polarizability of the ions is treated within the shell model. It is found that the magnitude of the oxygen polarizability has no affect on diffusion. However, the high cation polarizability, associated with the lone pair of electrons in Bi, is found to be the key to achieving sustained oxygen diffusion. Consistent with earlier experimental results, the oxygen diffusion path is found to be between oxygen equilibrium sites, which are displaced from the 8c oxygen sites of the fluorite lattice.

Original language	English (US)
Pages (from-to)	297-303
Number of pages	7
Journal	Ionics
Volume	16
Issue number	4
DOIs	https://doi.org/10.1007/s11581-010-0430-5
State	Published - May 2010

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)
Materials Science(all)
Engineering(all)
Physics and Astronomy(all)

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title = "Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation",

abstract = "The effect of polarizability of cation dopants on oxygen diffusion in δ-Bi2O3 is determined using molecular-dynamics simulation in which the polarizability of the ions is treated within the shell model. It is found that the magnitude of the oxygen polarizability has no affect on diffusion. However, the high cation polarizability, associated with the lone pair of electrons in Bi, is found to be the key to achieving sustained oxygen diffusion. Consistent with earlier experimental results, the oxygen diffusion path is found to be between oxygen equilibrium sites, which are displaced from the 8c oxygen sites of the fluorite lattice.",

author = "Aidhy, {Dilpuneet S.} and Sinnott, {Susan B.} and Wachsman, {Eric D.} and Phillpot, {Simon R.}",

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language = "English (US)",

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AU - Aidhy, Dilpuneet S.

AU - Sinnott, Susan B.

AU - Wachsman, Eric D.

AU - Phillpot, Simon R.

PY - 2010/5

Y1 - 2010/5

N2 - The effect of polarizability of cation dopants on oxygen diffusion in δ-Bi2O3 is determined using molecular-dynamics simulation in which the polarizability of the ions is treated within the shell model. It is found that the magnitude of the oxygen polarizability has no affect on diffusion. However, the high cation polarizability, associated with the lone pair of electrons in Bi, is found to be the key to achieving sustained oxygen diffusion. Consistent with earlier experimental results, the oxygen diffusion path is found to be between oxygen equilibrium sites, which are displaced from the 8c oxygen sites of the fluorite lattice.

AB - The effect of polarizability of cation dopants on oxygen diffusion in δ-Bi2O3 is determined using molecular-dynamics simulation in which the polarizability of the ions is treated within the shell model. It is found that the magnitude of the oxygen polarizability has no affect on diffusion. However, the high cation polarizability, associated with the lone pair of electrons in Bi, is found to be the key to achieving sustained oxygen diffusion. Consistent with earlier experimental results, the oxygen diffusion path is found to be between oxygen equilibrium sites, which are displaced from the 8c oxygen sites of the fluorite lattice.

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JO - Ionics

JF - Ionics

SN - 0947-7047

IS - 4

ER -

Effect of ionic polarizability on oxygen diffusion in δ-Bi₂O₃ from atomistic simulation

Abstract

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