Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 69: Issue 3
Molecular dynamics study of dynamical heterogeneity in ion conducting glasses
Authors:
J. Habasaki Tokyo Institute of Technology Interdisciplinary Graduate School of Science and Engineering 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8502 Japan 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8502 Japan

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Y. Hiwatari Kanazawa University Faculty of Science Kakuma, Kanazawa 920-1192 Japan Kakuma, Kanazawa 920-1192 Japan

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Pages:
1005–1013
Online Publication Date:
02 Nov 2004
Publication Date:
01 Jul 2002
Article Category:
Research Article
DOI:
https://doi.org/10.1023/a:1020645031095
Keywords:
ionics; mixed alkali effect; heterogeneity; silicate glass
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Abstract  

Molecular dynamics (MD) simulations of lithium metasilicate (Li2SiO3) glass have been performed. Dynamic heterogeneity of lithium ions has been examined in detail over 4 ns at 700 K. Particles showing displacements less than the distance at the first minimum of g(r)Li-Li during a given time T(=920 ps) were defined as type A. Particles showing a displacement greater than the distance of the first minimum of g(r)Li-Li during T were defined as type B. The type A particles show slow dynamics in accordance with a long tail of waiting time distribution of jump motion and localized jumps within neighboring sites (fractons), while the type B particles show fast dynamics related to the cooperative jumps with strong forward correlation probability (Lvy flights). The mutual changes of two kinds of dynamics with a relatively long time scale have been observed. The 'mixed alkali effect' in the LiKSiO3 system can be explained by the mutual interception of jump paths. The paths of lithium and potassium are nearly independent in a relatively short time scale while the mixing of the jump paths occurs in a long time scale. The mixed alkali system also shows a kind of heterogeneity. The heterogeneity can be realized only when the 'memory' of the characteristics of the dynamics is longer than the relaxation time for the mixing. Observation of the heterogeneity also depends on the time (or spatial) resolution.

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Cover Journal of Thermal Analysis and Calorimetry
Journal of Thermal Analysis and Calorimetry
Print ISSN:
1388-6150
Online ISSN:
1572-8943

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation		 1969
Volumes
per Year		 1
Issues
per Year		 24
Founder Akadémiai Kiadó
Founder's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher		 Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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