Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 69: Issue 3
Molecular dynamics study on lattice defects and heat capacity of LiCr1/6Mn11/6O4-d
Authors:
M. Tachibana Tokyo Institute of Technology Materials and Structures Laboratory 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan

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T. Tojo Tokyo Institute of Technology Materials and Structures Laboratory 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan

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H. Kawaji Tokyo Institute of Technology Materials and Structures Laboratory 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan

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T. Atake Tokyo Institute of Technology Materials and Structures Laboratory 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan 4259 Nagatsuta-cho Midori-ku, Yokohama 226-8503 Japan

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N. Morita Tokyo Institute of Technology Department of Applied Chemistry, Graduate School of Science and Engineering 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan

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H. Ikuta Tokyo Institute of Technology Department of Applied Chemistry, Graduate School of Science and Engineering 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan

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Y. Uchimoto Tokyo Institute of Technology Department of Applied Chemistry, Graduate School of Science and Engineering 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan

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M. Wakihara Tokyo Institute of Technology Department of Applied Chemistry, Graduate School of Science and Engineering 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan 2-12-1 Ookayama Meguro-ku, Tokyo 152-8552 Japan

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Pages:
997–1004
Online Publication Date:
02 Nov 2004
Publication Date:
01 Jul 2002
Article Category:
Research Article
DOI:
https://doi.org/10.1023/a:1020692914256
Keywords:
lithium manganese oxides; molecular dynamics simulation; non-stoichiometry; heat capacity; spinel
Restricted access

Abstract  

Heat capacity of spinel LiCr1/6Mn11/6O4-d (d=0, 0.0184)was measured between 5 and 300 K. Both compounds showed no anomaly in the measured temperature range, especially around the room temperature where a structural phase transition is reported for the parent compound LiMn2O4. The non-stoichiometric compound LiCr1/6Mn11/6O3.9816 has greater heat capacity than that of the stoichiometric LiCr1/6Mn11/6O4. Molecular dynamics study on the vibrational property of LiMn2O4-d revealed that the lattice defects in the non-stoichiometric compound increase the low frequency phonons compared with the stoichiometric compound. It should be related to the greater heat capacity of the non-stoichiometric compound LiCr1/6Mn11/6O3.9816.

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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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