Research output: Contribution to journal › Article › peer-review
Molecular dynamics simulations of LixMn2O4 (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).
Original language | English |
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Pages (from-to) | 404-408 |
Number of pages | 5 |
Journal | Inorganic Materials |
Volume | 39 |
Issue number | 4 |
DOIs | |
State | Published - Apr 2003 |
ID: 88003091