Lithium ion migration pathways in LiTi2(PO4)3 and related materials

Gerhard Nuspl, Tomonari Takeuchi, Armin Weiß, Hiroyuki Kageyama, Kazunari Yoshizawa, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

37 引用 (Scopus)

抄録

The diffusion pathways of Li+ ions within the frameworks of the high conductive solid electrolytes LiTi2(PO4)3 and the Al-doped one Li1.3Ti1.7Al0.3P3O12 are determined by molecular mechanics and molecular dynamics methods. From a potential energy profile for the lithium migration in LiTi2(PO4)3, the barrier height of lithium migration is estimated as 28.95 kJ/mol (0.30 eV) which is in excellent agreement with experimental data. The main influence on the activation energy of lithium diffusion is caused by changes in electrostatic interactions. Long molecular dynamics simulations for Li1.3Ti1.7Al0.3P3O12 also confirm a solid state diffusion process via rare and sporadic hopping of Li+ ions from their energy minimum site to a neighboring energy minimum site.

元の言語英語
ページ(範囲)5484-5491
ページ数8
ジャーナルJournal of Applied Physics
86
発行部数10
DOI
出版物ステータス出版済み - 11 15 1999
外部発表Yes

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lithium
molecular dynamics
ions
solid electrolytes
potential energy
electrostatics
activation energy
solid state
energy
profiles
simulation
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

これを引用

Nuspl, G., Takeuchi, T., Weiß, A., Kageyama, H., Yoshizawa, K., & Yamabe, T. (1999). Lithium ion migration pathways in LiTi2(PO4)3 and related materials. Journal of Applied Physics, 86(10), 5484-5491. https://doi.org/10.1063/1.371550

Lithium ion migration pathways in LiTi2(PO4)3 and related materials. / Nuspl, Gerhard; Takeuchi, Tomonari; Weiß, Armin; Kageyama, Hiroyuki; Yoshizawa, Kazunari; Yamabe, Tokio.

:: Journal of Applied Physics, 巻 86, 番号 10, 15.11.1999, p. 5484-5491.

研究成果: ジャーナルへの寄稿記事

Nuspl, G, Takeuchi, T, Weiß, A, Kageyama, H, Yoshizawa, K & Yamabe, T 1999, 'Lithium ion migration pathways in LiTi2(PO4)3 and related materials', Journal of Applied Physics, 巻. 86, 番号 10, pp. 5484-5491. https://doi.org/10.1063/1.371550
Nuspl, Gerhard ; Takeuchi, Tomonari ; Weiß, Armin ; Kageyama, Hiroyuki ; Yoshizawa, Kazunari ; Yamabe, Tokio. / Lithium ion migration pathways in LiTi2(PO4)3 and related materials. :: Journal of Applied Physics. 1999 ; 巻 86, 番号 10. pp. 5484-5491.
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