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Title: Molecular dynamics simulation of high frequency (10[superscript 10] to 10[superscript 12] Hz) dielectric absorption in the hollandite Na[subscript x](Ti[subscript 8-x]Cr[subscript x])O[subscript 16]
Authors: Khoo, Kien Ling
Dissado, Len A.
Fothergill, John C.
Youngs, Ian J.
First Published: Jul-2004
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
Citation: Proceedings of the 2004 IEEE International Conference on Solid Dielectrics 2004, ICSD 2004, pp. 550-553.
Abstract: The charge-compensating sodium ions that reside interstitially in the one-dimensional tunnels of the hollandite Nax(Ti8-xCrx)O16 are used as a simple model for a fluid. Molecular dynamics are used to calculate the motions of the ions at a range of temperatures between 200 K and 373 K. The polarization response of the system to a step-up electric field is calculated for field strengths between 7.43 MV/m and 74.3 GV/m, and converted to an ac susceptibility. A resonance absorption is found,peaking at frequencies between 4.5x1010 and 8.8x1010 Hz at 297K. The origin of the response is shown to be the anharmonically coupled ion vibrations damped by ion hopping to neighbouring sites. The relationship of the result to the experimentally observed Poley absorption is explored, and a brief comparison of the calculated dynamics to previous theoretical models is made.
DOI Link: 10.1109/ICSD.2004.1350490
ISSN: 0780383486
Type: Conference paper
Rights: This is the author's final draft of the paper published as Proceedings of the IEEE International Conference on Solid Dielectrics, 2004, pp. 550-553. Copyright © 2004 IEEE. The final version is available from Doi: 10.1109/ICSD.2004.1350490. This material is posted here with permission of the IEEE. Such permission of the IEEE does not in any way imply IEEE endorsement of any of the University of Leicester’s products or services. Internal or personal use of this material is permitted. However, permission to reprint/republish this material for advertising or promotional purposes or for creating new collective works for resale or redistribution must be obtained from the IEEE by writing to By choosing to view this document, you agree to all provisions of the copyright laws protecting it.
Appears in Collections:Conference Papers & Presentations, Dept. of Engineering

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