### Abstract

Framework solid electrolytes can be thought of as a sublattice of mobile ions diffusing through a vibrating covalent counterion framework. A crucial question in the physics of such materials is then to determine the effects of correlation among the diffusing ions on the structural properties of the mobile sublattice. To investigate structural implications of correlation among the diffusing ions, we have calculated the static structure factor S(q) = (1/N) ∑_{ij}〈e^{iq(xi-xj)}〉, which gives information about the distribution of the mobile ions over the periodic potential. All computations are performed using Langevin dynamics to simulate Brownian motion of the ions in the periodic framework potential. By fitting S(q) to the experimental results of potassium hollandite, in which the ions are confined to move in a linear channel, we extract the values of the pair potential and the barrier height of the framework potential. We also compute S(q) using the homogeneous approximation (g(x,x′) ≃ g_{0}(x-x′)). By comparing the result to the exact one obtained from numerical simulation, we are able to draw conclusions about the validity of the homogeneous approximation.

Original language | English |
---|---|

Pages (from-to) | 4941-4947 |

Number of pages | 7 |

Journal | Journal of Physical Chemistry |

Volume | 91 |

Issue number | 19 |

Publication status | Published - 1987 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry*,

*91*(19), 4941-4947.

**Correlation effects in the structural properties of framework solid electrolytes.** / Boughaleb, Yahia; Ratner, Mark A.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry*, vol. 91, no. 19, pp. 4941-4947.

}

TY - JOUR

T1 - Correlation effects in the structural properties of framework solid electrolytes

AU - Boughaleb, Yahia

AU - Ratner, Mark A

PY - 1987

Y1 - 1987

N2 - Framework solid electrolytes can be thought of as a sublattice of mobile ions diffusing through a vibrating covalent counterion framework. A crucial question in the physics of such materials is then to determine the effects of correlation among the diffusing ions on the structural properties of the mobile sublattice. To investigate structural implications of correlation among the diffusing ions, we have calculated the static structure factor S(q) = (1/N) ∑ij〈eiq(xi-xj)〉, which gives information about the distribution of the mobile ions over the periodic potential. All computations are performed using Langevin dynamics to simulate Brownian motion of the ions in the periodic framework potential. By fitting S(q) to the experimental results of potassium hollandite, in which the ions are confined to move in a linear channel, we extract the values of the pair potential and the barrier height of the framework potential. We also compute S(q) using the homogeneous approximation (g(x,x′) ≃ g0(x-x′)). By comparing the result to the exact one obtained from numerical simulation, we are able to draw conclusions about the validity of the homogeneous approximation.

AB - Framework solid electrolytes can be thought of as a sublattice of mobile ions diffusing through a vibrating covalent counterion framework. A crucial question in the physics of such materials is then to determine the effects of correlation among the diffusing ions on the structural properties of the mobile sublattice. To investigate structural implications of correlation among the diffusing ions, we have calculated the static structure factor S(q) = (1/N) ∑ij〈eiq(xi-xj)〉, which gives information about the distribution of the mobile ions over the periodic potential. All computations are performed using Langevin dynamics to simulate Brownian motion of the ions in the periodic framework potential. By fitting S(q) to the experimental results of potassium hollandite, in which the ions are confined to move in a linear channel, we extract the values of the pair potential and the barrier height of the framework potential. We also compute S(q) using the homogeneous approximation (g(x,x′) ≃ g0(x-x′)). By comparing the result to the exact one obtained from numerical simulation, we are able to draw conclusions about the validity of the homogeneous approximation.

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M3 - Article

VL - 91

SP - 4941

EP - 4947

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 19

ER -