Structure and electrochemical potential simulation for the cathode material Li(1+x)V(3)O(8).
The structure and electrochemical potential of monoclinic Li{sub 1+x}V{sub 3}O{sub 8} were calculated within the local-density-functional-theory framework by use of plane-wave-pseudopotential methods. Special attention was given to the compositions 1+x=1.2 and 1+x=4, for which x-ray diffraction structure refinements are available. The calculated low-energy configuration for 1+x=4 is consistent with the three Li sites identified in x-ray diffraction measurements and predicts the position of the unobserved Li. The location of the tetrahedrally coordinated Li in the calculated low-energy configuration for 1+x=1.5 is consistent with the structure measured by x-ray diffraction for Li{sub 1.2}V{sub 3}O{sub 8}. Calculations were also performed for the two monoclinic phases at intermediate Li compositions, for which no structural information is available. Calculations at these compositions are based on hypothetical Li configurations suggested by the ordering of vacancy energies for Li{sub 4}V{sub 3}O{sub 8} and tetrahedral site energies in Li{sub 1.5}V{sub 3}O{sub 8}. The internal energy curves for the two phases cross near 1+x=3. Predicted electrochemical potential curves agree well with experiment.
- Research Organization:
- Argonne National Lab., IL (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 8137
- Report Number(s):
- ANL/CMT/CP-94702; TRN: AH200117%%36
- Resource Relation:
- Conference: Fall Meeting of the Materials Research Society, Boston, MA (US), 12/01/1997--12/05/1997; Other Information: PBD: 5 Dec 1997
- Country of Publication:
- United States
- Language:
- English
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Structural and electrochemical potential simulation for the cathode material Li{sub 1+x}V{sub 3}O{sub 8}
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