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

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

doi:10.1063/1.371550

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

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

Research output: Contribution to journal › Article › peer-review

47 Citations (Scopus)

Abstract

The diffusion pathways of Li⁺ ions within the frameworks of the high conductive solid electrolytes LiTi₂(PO₄)₃ and the Al-doped one Li_1.3Ti_1.7Al_0.3P₃O₁₂ 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 Li_1.3Ti_1.7Al_0.3P₃O₁₂ 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.

Original language	English
Pages (from-to)	5484-5491
Number of pages	8
Journal	Journal of Applied Physics
Volume	86
Issue number	10
DOIs	https://doi.org/10.1063/1.371550
Publication status	Published - Nov 15 1999
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1063/1.371550

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title = "Lithium ion migration pathways in LiTi2(PO4)3 and related materials",

abstract = "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.",

author = "Gerhard Nuspl and Tomonari Takeuchi and Armin Wei{\ss} and Hiroyuki Kageyama and Kazunari Yoshizawa and Tokio Yamabe",

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T1 - Lithium ion migration pathways in LiTi2(PO4)3 and related materials

AU - Nuspl, Gerhard

AU - Takeuchi, Tomonari

AU - Weiß, Armin

AU - Kageyama, Hiroyuki

AU - Yoshizawa, Kazunari

AU - Yamabe, Tokio

PY - 1999/11/15

Y1 - 1999/11/15

N2 - 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.

AB - 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.

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

Abstract

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