Ionic modeling of lithium manganese spinel materials for use in rechargeable batteries
In order to understand and evaluate materials for use in Li ion rechargeable battery electrodes, we have modeled the crystal structures of various Mn oxide and Li Mn oxide compounds. We have modeled the MnO{sub 2} polymorphs and several spinels with intermediate compositions based on the amount of Li inserted into the tetrahedral site. 3-D representations of the structures provide a basis for identifying site occupancies, coordinations, Mn valence, order-disorder, and potentially new dopants for enhanced cathode behavior. XRD simulations of the crystal structures provide good agreement with observed patterns for synthesized samples. Ionic modeling of these materials consists of an energy minimization approach using Coulombic, repulsive, and van der Waals interactions. Modeling using electronic polarizabilities (shell model) allows a systematic analysis of changes in lattice energy, cell volume, and the relative stability of doped structures using ions such as Al, Ti, Ni, and Co.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 227688
- Report Number(s):
- SAND--95-1271C; CONF-950412--65; ON: DE96010242
- Country of Publication:
- United States
- Language:
- English
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