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Atomistic Simulations of the (1014) Surface of Carbonate Minerals

Published online by Cambridge University Press:  14 March 2011

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

Research Article
Copyright © Materials Research Society 2000

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