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A Transferable Interatomic Potential for Calcium Carbonate |
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| Authors: | R A Jackson G D Price |
| Institution: | 1. Department of Chemistry , University of Keele , Staffs, ST5 5BG, UK;2. Department of Geological Sciences , University College London , Gower Street, London, WC1E 6BT, UK |
| Abstract: | Abstract The development of an interatomic potential for calcium carbonate is described. The potential is fitted to calcite and then transferred to aragonite. The calculated structure and trend in lattice energies are both compared with experimental values. |
| Keywords: | Calcium carbonate calcite aragonite potentials energy minimisation |