Molecular Dynamics Study of Lithium Diffusion in Lithium-Manganese Spinel Cathode Materials
Conference
·
OSTI ID:622928
A series of molecular dynamics computer simulations of the self-diffusion of lithium in pure and several doped lithium-manganese spinel materials has been completed. The theoretical approach is part of an effort to understand the mechanisms and rates of lithium diffusion, and to evaluate the structural control of the cathode materials upon lithium intercalation (charge-discharge) process. The molecular dynamics approach employs a fully ionic forcefield that accounts for electrostatic, repulsive, and dispersion interactions among all ions.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Energy Research, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 622928
- Report Number(s):
- SAND-97-1642C; CONF-971201-; ON: DE98002577; TRN: AD-a339 869
- Resource Relation:
- Conference: 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997; Other Information: PBD: Jan 1998
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:622928