A reverse Monte Carlo study of molten lithium carbonate
1999
Abstract Total structure factors from neutron diffraction (ND) and X-ray diffraction (XRD) measurements on molten lithium carbonate have been analyzed by the reverse Monte Carlo (RMC) modeling technique to generate a three-dimensional structural model of the melt. The calculated pair distribution functions were different from a previous result obtained by molecular dynamics (MD) simulation while the coordination numbers, N Li-C = 3.8, N O-Li = 2.4, N Li-O = 3.7, were in agreement with those obtained from X-ray diffraction. Viewing the CO 3 2− ion as a plane triangle, the most probable site for the Li cation is found to be a corner site.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
2
References
3
Citations
NaN
KQI