DOI

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 languageEnglish
Pages (from-to)404-408
Number of pages5
JournalInorganic Materials
Volume39
Issue number4
DOIs
StatePublished - Apr 2003

    Scopus subject areas

  • Chemical Engineering(all)
  • Inorganic Chemistry
  • Metals and Alloys
  • Materials Chemistry

ID: 88003091