Hostname: page-component-848d4c4894-2pzkn Total loading time: 0 Render date: 2024-05-30T10:17:19.199Z Has data issue: false hasContentIssue false

Atomistic Simulations of the (1014) Surface of Carbonate Minerals

Published online by Cambridge University Press:  14 March 2011

Kate Wright
Affiliation:
Royal Institution of Great Britain, London, W1X 4BS, U.K
Randall T. Cygan
Affiliation:
Geochemistry Department, Sandia National Laboratories, Albuquerque, NM 87185-0750, U.S.A
Ben Slater
Affiliation:
Royal Institution of Great Britain, London, W1X 4BS, U.K
Get access

Abstract

Atomistic simulation methods have been used to model the structure of the (1014) surfaces of calcite, dolomite, and magnesite under dry and wet conditions. The potential parameters for the carbonate and water species contain shell terms to model the polarizability of the oxygen atoms. These static calculations show that the surfaces undergo relaxation leading to the rotation and distortion of the carbonate groups with associated movement of cations. The dry surface energies are 0.322, 0.247, and 0.256 Jm−2 for calcite, dolomite, and magnesite respectively. The influence of water on the surface structure and energies has been investigated for monolayer coverage. When fully hydrated with a monolayer of water, the surface energy for calcite is reduced indicating a stabilization of the surface with hydration. The extent of carbonate group distortion is greater for the dry surfaces compared to the hydrated surfaces, and for the dry calcite relative to that for dry magnesite.

Type
Research Article
Copyright
Copyright © Materials Research Society 2000

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Cappellen, P. van, Charlet, L., Stumm, W. and Wersin, P., Geochim. Cosmochim. Acta, 57, 3505 (1993).Google Scholar
2. Stipp, S. L. S., Geochim. Cosmochim. Acta, 63, 3121 (1999).Google Scholar
3. Cheng, L., Sturchio, N. C. and Bedzyk, M. J., Phys. Rev. B, 61, 4877 (2000).Google Scholar
4. Titiloye, J. O., Leeuw, N. H. de and Parker, S. C., Geochim. Cosmochim. Acta, 62, 2637 (1998).Google Scholar
5. Leeuw, N. H. de and Parker, S. C., J. Chem. Soc. Faraday Trans., 93, 467 (1997).Google Scholar
6. Leeuw, N. H. de, Parker, S. C. and Harding, J. H., Phys. Rev. B, 60, 13792 (1999).Google Scholar
7. Dick, B. G. and Overhauser, A. W., Physical Review, 112, 90 (1958).Google Scholar
8. Fisler, D. K., Gale, J. D. and Cygan, R. T., Am. Mineral., 85, 217 (2000).Google Scholar
9. Gay, D. H. and Rohl, A. L., J. Chem. Soc. Faraday Trans., 91, 925 (1995).Google Scholar