Domains and domain walls in graphite intercalation compounds
Abstract
The structure of domains and domain walls in the low-temperature solid phase of stage-2 alkali-metal graphite intercalation compounds is studied using molecular-dynamics (MD) simulation and a model potential obtained from fitting to the liquid structure data. For RbC24, we find small domains of (√7 × √7 ) structure containing mostly seven Rb atoms and with domain walls consisting of (2×2) and (2×3) elemental plaquettes. These nanostructures provide a clear picture of the discommensurations and a consistent understanding of the x-ray-diffraction measurements. Based on the simulation results, we propose a periodic domain-wall model that explains very well the dominant features of the x-ray structure factor for both RbC24 and CsC24 when we allow for small changes in the planar density.
Additional Information
© 1992 The American Physical Society. Received 23 September 1991. We thank Professor M.F. Thorpe for useful discussions. This work was partially supported by NSF Grants No. DMR-MRG 89-035799 and No. DMR 90-24955, and the Center for Fundamental Materials Research.Attached Files
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Additional details
- Eprint ID
- 6315
- Resolver ID
- CaltechAUTHORS:SEOprb92a
- NSF
- DMR 89-035799
- NSF
- DMR 90-24955
- Created
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2006-12-01Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field