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Molecular Dynamics Simulations of Li x Mn2O4 Spinel Solid Solutions with Simple Potential Models

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Abstract

Molecular dynamics simulations of Li x Mn2O4 (0 < x ≤ 1) spinel solid solutions were carried out with the use of simple pair potentials available in the literature. The results demonstrate that computer simulations using the existing potentials with an exponential repulsion term fail to adequately reproduce appreciable Li+ mobility in a stable (near-zero mobility of the manganese and oxygen ions) crystalline phase. Lennard-Jones potentials make it possible to simulate such a phase at high temperatures (on the order of 1000 K).

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Authors and Affiliations

  1. (Petrodvorets Branch), St. Petersburg State University, Universitetskii pr. 2, Petrodvorets, 198904, Russia

    I. Yu. Gotlib, I. V. Murin & E. M. Piotrovskaya

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  1. I. Yu. Gotlib
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  2. I. V. Murin
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  3. E. M. Piotrovskaya
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Gotlib, I.Y., Murin, I.V. & Piotrovskaya, E.M. Molecular Dynamics Simulations of Li x Mn2O4 Spinel Solid Solutions with Simple Potential Models. Inorganic Materials 39, 404–408 (2003). https://doi.org/10.1023/A:1023240118771

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